Theoretische Chemie, Ruhr-Universität Bochum

Publications in peer-reviewed journals

2025

[99]    S. Ghosh, C. K. Das, S. Uddin, S. T. Stripp, V. Engelbrecht, M. Winkler, S. Leimkühler, C. Brocks, J. Duan, L. V. Schäfer^*, T. Happe^*. Protein Dynamics Affect O₂-Stability of Group B [FeFe]-Hydrogenase from Thermosediminibacter oceani. J. Am. Chem. Soc., 2025, 147 (18), 15170-15180. DOI: 10.1021/jacs.4c18483

[98]    T. M. Prass, K. Lindorff-Larsen, P. Garidel, M. Blech^*, L. V. Schäfer^*. Optimized Protein-Excipient Interactions in the Martini 3 Force Field. J. Chem. Inf. Model., 2025, 65 (7), 3581-3592. DOI: 10.1021/acs.jcim.4c02338

[97]    L. V. Schäfer^*, L. S. Stelzl^*. Deciphering Driving Forces of Biomolecular Phase Separation from Simulations. Curr. Opin. Struct. Biol., 2025, 92, 103026. DOI: 10.1016/j.sbi.2025.103026

[96]    D. Gendreizig, A. Kalarikkal, S. L. Holtbrügge, S. Mukherjee, L. Galazzo, S. Kucher, A. Rosspeintner, L. V. Schäfer^*, E. Bordignon^*. A Combined Approach to Extract Rotational Dynamics of Globular Proteins Undergoing Liquid-Liquid Phase Separation. J. Phys. Chem. B, 2025, 129 (4), 1185-1196. DOI: 10.1021/acs.jpcb.4c06259

[95]    V. Juraskova, G. Tusha, L. V. Schäfer^*, F. Duarte^*. Modelling Ligand Exchange in Metal Complexes with Machine Learning Potentials. Faraday Discuss., 2025, 256, 156-176. DOI: 10.1039/D4FD00140K

2024

[94]    A. Walther, G. Tusha, B. Schmidt, J. J. Holstein, L. V. Schäfer, G. H. Clever. Solvent-Directed Social Chiral Self-Sorting in Pd₂L₄ Coordination Cages. J. Am. Chem. Soc., 2024, 146 (47), 32748-32756. DOI: 10.1021/jacs.4c12525

[93]    T. M. Prass, P. Garidel, L. V. Schäfer^*, M. Blech^*. Residue-Resolved Insights into the Stabilization of Therapeutic Proteins by Excipients: A Case Study of Two Monoclonal Antibodies with Arginine and Glutamate. mAbs, 2024, 16 (1), 2427771. DOI: 10.1080/19420862.2024.2427771

[92]    Y. Liu, R. Karmakar, W. Steinchen, S. Mukherjee, G. Bange, L. V. Schäfer, M. Thanbichler. Membrane Binding Properties of the Cytoskeletal Protein Bactofilin. eLife, 2024, 13, RP100749. DOI: 10.7554/eLife.100749.1

[91]    S. Mukherjee, L. V. Schäfer^*. Heterogeneous Slowdown of Dynamics in the Condensate of an Intrinsically Disordered Protein. J. Phys. Chem. Lett., 2024, 15 (45), 11244-11251. DOI: 10.1021/acs.jpclett.4c02142

[90]    A. Alibakhshi^*, L. V. Schäfer^*. Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces. Nature Commun., 2024, 15, 6086. DOI: 10.1038/s41467-024-50408-8

[89]    A. Alibakhshi^*, L. V. Schäfer^*. On the Theoretical Quantification of Radii of Atoms in Molecules. J. Phys. Chem. A, 2024, 128 (32), 6819-6823. DOI: 10.1021/acs.jpca.4c04529

[88]    D. De Vecchis^*, L. V. Schäfer^*. Coupling the Role of Lipids to the Conformational Dynamics of the ABC Transporter P-glycoprotein. Biophys. J., 2024, 123 (16), 2522-2536. DOI: 10.1016/j.bpj.2024.06.020

[87]    C. Brocks, C. K. Das, J. Duan, S. Yadav, U.-P. Apfel, S. Ghosh, E. Hofmann, M. Winkler, V. Engelbrecht, L. V. Schäfer^*, T. Happe^*. A Dynamic Water Channel Affects O₂ Stability in [FeFe]-Hydrogenases. ChemSusChem, 2024, 17 (3), e202301365. DOI: 10.1002/cssc.202301365

[86]    S. Mukherjee, S. Ramos, S. Pezzotti, A. Kalarikkal, T. M. Prass, L. Galazzo, D. Gendreizig, N. Barbosa, E. Bordignon, M. Havenith^*, L. V. Schäfer^*. Entropy Tug-of-War Determines Solvent Effects in the Liquid-Liquid Phase Separation of a Globular Protein. J. Phys. Chem. Lett., 2024, 15 (15), 4047-4055. DOI: 10.1021/acs.jpclett.3c03421

2023

[85]    S. Juber, L. V. Schäfer^*. Dynamics of Organophosphate Guest Encapsulation in Heteroleptic Coordination Cages. Phys. Chem. Chem. Phys., 2023, 25 (43), 29496-29505. DOI: 10.1039/D3CP04342H

[84]    S. Remm, D. De Vecchis, J. Schöppe, C. A. J. Hutter, I. Gonda, M. Hohl, S. Newstead, L. V. Schäfer^*, M. A. Seeger^*. Structural Basis for Triacylglyceride Extraction from Mycobacterial Inner Membrane by MFS Transporter Rv1410. Nature Commun., 2023, 14, 6449. DOI: 10.1038/s41467-023-42073-0

[83]    S. Mukherjee, L. V. Schäfer^*. Thermodynamic Forces from Protein and Water Govern Condensate Formation of an Intrinsically Disordered Protein Domain. Nature Commun., 2023, 14, 5892. DOI: 10.1038/s41467-023-41586-y

[82]    T. M. Prass, P. Garidel, M. Blech, L. V. Schäfer^*. Viscosity Prediction of High-Concentration Antibody Solutions with Atomistic Simulations. J. Chem. Inf. Model., 2023, 63 (19), 6129-6140. DOI: 10.1021/acs.jcim.3c00947

[81]    M. G. Kalarikkal, C. Drechsler, G. Tusha, L. V. Schäfer, D. Van Craen. Chiroptical Recognition of Carboxylates with Charge-Neutral Double-Stranded Zinc(II) Helicates. Chem. Eur. J., 2023, 29 (61), e202301613. DOI: 10.1002/chem.202301613

[80]    L. C. Paweletz, S. L. Holtbrügge, M. Löb, D. De Vecchis, L. V. Schäfer^*, T. Günther-Pomorski, B. H. Justesen^*. Anionic Phospholipids Stimulate the Proton Pumping Activity of the Plant Plasma Membrane P-type H⁺-ATPase. Int. J. Mol. Sci., 2023, 24 (17), 13106. DOI: 10.3390/ijms241713106

[79]    H. Singh, C. K. Das, B. Buchmuller, L. V. Schäfer^*, D. Summerer^*, R. Linser^*. Epigenetic CpG Duplex Marks Probed by an Evolved DNA Reader via a Well-Tempered Conformational Plasticity. Nucleic Acids Res., 2023, 51 (12), 6495-6506. DOI: 10.1093/nar/gkad134. Cover

[78]    B. Söldner, K. Grohe, P. Neidig, J. Auch, S. Blach, A. Klein, S. K. Vasa, L. V. Schäfer^*, R. Linser^*. Integrated Assessment of the Structure and Dynamics of Solid Proteins. J. Phys. Chem. Lett., 2023, 14 (7), 1725-1731. DOI: 10.1021/acs.jpclett.2c03398

[77]    A. Rutz, C. K. Das, A. Fasano, J. Jaenecke, S. Yadav, U.-P. Apfel, V. Engelbrecht, V. Fourmond, C. Léger, L. V. Schäfer, T. Happe. Increasing the O₂ Resistance of the [FeFe]-Hydrogenase CbA5H through Enhanced Protein Flexibility. ACS Catal., 2023, 13 (2), 856-865. DOI: 10.1021/acscatal.2c04031

[76]    H.-G. Lee, A. Dhamija, C. K. Das, K. M. Park, Y.-T. Chang, L. V. Schäfer^*, K. Kim^*. Synthetic Monosaccharide Channels: Size-Selective Transmembrane Transport of Glucose and Fructose Mediated by Porphyrin Boxes. Angew. Chem. Int. Ed., 2023, 62 (2), e202214326. DOI: 10.1002/anie.202214326

2022

[75]    A. A. A. I. Ali, F. Hoffmann, L. V. Schäfer^*, F. A. A. Mulder^*. Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations. J. Chem. Theory Comput., 2022, 18 (12), 7722-7732. DOI: 10.1021/acs.jctc.2c00568

[74]    S. Wingbermühle, L. V. Schäfer. Partial Peptide Dissociation and Binding Groove Plasticity in two Major Histocompatibility Complex Class I Alleles - Differences between Alleles versus Force Field and Sampling Effects. RSC Adv., 2022, 12, 29908-29914. DOI: 10.1039/D2RA05324A

[73]    L. Galazzo, G. Meier, D. Januliene, K. Parey, D. De Vecchis, B. Striednig, H. Hilbi, L. V. Schäfer, I. Kuprov, A. Moeller, E. Bordignon, M. A. Seeger. The ABC Transporter MsbA Adopts the Wide Inward-Open Conformation in Living Cells. Science Adv., 2022, 8 (41), eabn6845. DOI: 10.1126/sciadv.abn6845

[72]    K. Artmann, R.-J. Li, S. Juber, E. Benchimol, L. V. Schäfer, G. H. Clever, P. Nuernberger. Steering the Ultrafast Opening and Closure Dynamics of a Photochromic Coordination Cage by Guest Molecules. Angew. Chem. Int. Ed., 2022, 61 (49), e202212112. DOI: 10.1002/anie.202212112

[71]    A. Platzek, S. Juber, C. Yurtseven, S. Hasegawa, L. Schneider, C. Drechsler, K. E. Ebbert, R. Rudolf, Q.-Q. Yan, J. J. Holstein, L. V. Schäfer, G. H. Clever. Endohedrally Functionalized Heteroleptic Coordination Cages for Phosphate Ester Binding. Angew. Chem. Int. Ed., 2022, 61 (47), e202209305. DOI: 10.1002/anie.202209305

[70]    S. Mukherjee^*, L. V. Schäfer^*. Spatially Resolved Hydration Thermodynamics in Biomolecular Systems. J. Phys. Chem. B, 2022, 126 (20), 3619-3631. DOI: 10.1021/acs.jpcb.2c01088. Cover

[69]    L. Weirich, G. Tusha, E. Engelage, L. V. Schäfer, C. Merten. VCD Spectroscopy Reveals Conformational Changes of Chiral Crown Ethers Upon Complexation of Potassium and Ammonium Cations. Phys. Chem. Chem. Phys., 2022, 24 (19), 11721-11728. DOI: 10.1039/D2CP01309F

[68]    A. Alibakhshi, L. V. Schäfer. Accurate Evaluation of Combustion Enthalpy by Ab-Initio Computations. Sci. Rep., 2022, 12, 5834. DOI: 10.1038/s41598-022-09844-z

[67]    F. Hoffmann^*, F. A. A. Mulder^*, L. V. Schäfer^*. How Much Entropy Is Contained in NMR Relaxation Parameters? J. Phys. Chem. B, 2022, 126 (1), 54-68. DOI: 10.1021/acs.jpcb.1c07786

[66]    A. Dhamija, C. K. Das, Y. H. Ko, Y. Kim, R. D. Mukhopadhyay, A. Gunnam, X. Yu, I.-C. Hwang, L. V. Schäfer, K. Kim. Remotely Controllable Supramolecular Rotor Mounted inside a Porphyrinic Cage. Chem, 2022, 8 (2), 543-556. DOI: 10.1016/j.chempr.2021.12.008

2021

[65]    M. Osorio-Valeriano, F. Altegoer, C. K. Das, W. Steinchen, G. Panis, L. Connolley, G. Giacomelli, H. Feddersen, L. Corrales-Guerrero, P. I. Giammarinaro, J. Hanßmann, M. Bramkamp, P. H. Viollier, S. Murray, L. V. Schäfer, G. Bange, M. Thanbichler. The CTPase Activity of ParB Determines the Size and Dynamics of Prokaryotic DNA Partition Complexes. Mol. Cell, 2021, 81 (19), 3992-4007. DOI: 10.1016/j.molcel.2021.09.004

[64]    C. Päslack, C. K. Das, J. Schlitter, L. V. Schäfer^*. Spectrally Resolved Estimation of Water Entropy in the Active Site of Human Carbonic Anhydrase II. J. Chem. Theory Comput., 2021, 17 (8), 5409-5418. DOI: 10.1021/acs.jctc.1c00554

[63]    S. Juber, S. Wingbermühle, P. Nuernberger, G. H. Clever, L. V. Schäfer^*. Thermodynamic Driving Forces of Guest Confinement in a Photoswitchable Cage. Phys. Chem. Chem. Phys., 2021, 23 (12), 7321-7332. DOI: 10.1039/D0CP06495E

[62]    C. Päslack, L. V. Schäfer^*, M. Heyden^*. Protein Flexibility Reduces Solvent-Mediated Friction Barriers of Ligand Binding to a Hydrophobic Surface Patch. Phys. Chem. Chem. Phys., 2021, 23 (9), 5665-5672. DOI: 10.1039/D1CP00181G

[61]    S. M. Gopal, S. Wingbermühle, J. Schnatwinkel, S. Juber, C. Herrmann, L. V. Schäfer^*. Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields. J. Phys. Chem. B, 2021, 125 (1), 24-35. DOI: 10.1021/acs.jpcb.0c08702

2020

[60]    H. Singh, C. K. Das, S. K. Vasa, K. Grohe, L. V. Schäfer, R. Linser. The Active Site of a Prototypical “Rigid” Drug Target is Marked by Extensive Conformational Dynamics. Angew. Chem. Int. Ed., 2020, 59 (51), 22916-22921. DOI: 10.1002/anie.202009348

[59]    O. Fisette, G. F. Schröder, L. V. Schäfer^*. Atomistic Structure and Dynamics of the Human MHC-I Peptide-Loading Complex. Proc. Natl. Acad. Sci. U. S. A., 2020, 117 (34), 20597-20606. DOI: 10.1073/pnas.2004445117

[58]    H. Göddeke, L. V. Schäfer^*. Capturing Substrate Translocation in an ABC Exporter at the Atomic Level. J. Am. Chem. Soc., 2020, 142 (29), 12791-12801. DOI: 10.1021/jacs.0c05502

[57]    S. Wingbermühle^*, L. V. Schäfer^*. Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques. J. Chem. Theory Comput., 2020, 16 (7), 4615-4630. DOI: 10.1021/acs.jctc.9b01150

[56]    K. Grohe, S. Patel, C. Hebrank, S. Medina, A. Klein, P. Rovó, S. K. Vasa, H. Singh, B. Vögeli, L. V. Schäfer^*, R. Linser^*. Protein Motional Details Revealed by Complementary Structural Biology Techniques. Structure, 2020, 28 (9), 1024-1034. DOI: 10.1016/j.str.2020.06.001

[55]    F. Hoffmann, F. A. A. Mulder, L. V. Schäfer^*. Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers. J. Chem. Phys., 2020, 152, 084102. DOI: 10.1063/1.5135379

[54]    C. D. Beyer, M. L. Reback, S. M. Gopal, K. A. Nolte, J. A. Finlay, A. S. Clare, L. V. Schäfer, N. Metzler-Nolte, A. Rosenhahn. α-Aminoisobutyric Acid-Stabilized Peptide SAMs with Low Nonspecific Protein Adsorption and Resistance against Marine Biofouling. ACS Sustainable Chem. Eng., 2020, 8 (7), 2665-2671. DOI: 10.1021/acssuschemeng.9b05889

2019

[53]    H. Singh, S. K. Vasa, H. Jangra, P. Rovó, C. Päslack, C. K. Das, H. Zipse, L. V. Schäfer, R. Linser. Fast-Microsecond Dynamics of the Protein-Water Network in the Active Site of Human Carbonic Anhydrase II by Solid-State NMR Spectroscopy. J. Am. Chem. Soc., 2019, 141 (49), 19276-19288. (doi) Cover

[52]    C. Päslack, L. V. Schäfer^*, M. Heyden^*. Atomistic Characterization of Collective Protein-Water-Membrane Dynamics. Phys. Chem. Chem. Phys., 2019, 21, 15958-15965. (doi) Cover

[51]    C. Päslack, J. C. Smith, M. Heyden, L. V. Schäfer^*. Hydration-Mediated Stiffening of Collective Membrane Dynamics by Cholesterol. Phys. Chem. Chem. Phys., 2019, 21, 10370-10376. (doi)

[50]    C. A. J. Hutter, M. H. Timachi, L. M. Hürlimann, I. Zimmermann, P. Egloff, H. Göddeke, S. Kucher, S. Štefanić, M. Karttunen, L. V. Schäfer, E. Bordignon, M. A. Seeger. The Extracellular Gate Shapes the Energy Profile of an ABC Exporter. Nature Commun., 2019, 10, 2260. (doi)

[49]    S. Wingbermühle^*, L. V. Schäfer^*. On Obtaining Boltzmann-Distributed Configurational Ensembles from Expanded Ensemble Simulations with Fast State Mixing. J. Chem. Theory Comput., 2019, 15 (5), 2774-2779. (doi)

[48]    M. Blech, S. Hörer, A. B. Kuhn, S. Kube, H. Göddeke, H. Kiefer, Y. Zang, Y. Alber, S. M. Kast, M. Westermann, M. D. Tully, L. V. Schäfer, P. Garidel. Structure of a Therapeutic Full-Length anti-NPRA IgG4 Antibody: Dissecting Conformational Diversity. Biophys. J., 2019, 116 (9), 1637-1649. (doi)

2018

[47]    C. Bock, F. Löhr, F. Tumulka, K. Reichel, J. Würz, G. Hummer, L. Schäfer, R. Tampé, B. Joseph, F. Bernhard, V. Dötsch, R. Abele. Structural and Functional Insights into the Interaction and Targeting Hub TMD0 of the Polypeptide Transporter TAPL. Sci. Rep., 2018, 8, 15662. (doi)

[46]    M. Prieß, H. Göddeke, G. Groenhof, L. V. Schäfer^*. Molecular Mechanism of ATP Hydrolysis in an ABC Transporter. ACS Cent. Sci., 2018, 4 (10), 1334-1343. (doi) See also First Reactions in ACS Central Science

[45]    F. Hoffmann, M. Xue, L. V. Schäfer^*, F. A. A. Mulder^*. Narrowing the Gap Between Experimental and Computational Determination of Methyl Group Dynamics in Proteins. Phys. Chem. Chem. Phys., 2018, 20, 24577-24590. (doi)

[44]    R. Zhu, W. M. Bloch, J. J. Holstein, S. Mandal, L. V. Schäfer, G. H. Clever. Donor-Site-Directed Rational Assembly of Heteroleptic cis-[Pd₂L₂L'₂] Coordination Cages from Picolyl Ligands. Chem. Eur. J., 2018, 24 (49), 12976-12982. (doi)

[43]    F. Hoffmann, F. A. A. Mulder, L. V. Schäfer^*. Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields. J. Phys. Chem. B, 2018, 122 (19), 5038-5048. (doi)

[42]    H. Göddeke, M. H. Timachi, C. A. J. Hutter, L. Galazzo, M. A. Seeger, M. Karttunen, E. Bordignon, L. V. Schäfer^*. Atomistic Mechanism of Large-Scale Conformational Transition in a Heterodimeric ABC Exporter. J. Am. Chem. Soc., 2018, 140 (13), 4543-4551. (doi)

2017

[41]    A. B. Kuhn, S. Kube, A. R. Karow-Zwick, D. Seeliger, P. Garidel, M. Blech, L. V. Schäfer^*. Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations. J. Phys. Chem. B, 2017, 121 (48), 10818-10827. (doi)

[40]    P. Garidel, A. B. Kuhn, L. V. Schäfer, A. R. Karow-Zwick, M. Blech. High-Concentration Protein Formulations: How High is High? Eur. J. Pharm. Biopharm., 2017, 119, 353-360. (doi)
[39]    O. Fisette, S. Wingbermühle, L. V. Schäfer. Partial Dissociation of Truncated Peptides Influences the Structural Dynamics of the MHC I Binding Groove. Front. Immunol., 2017, 8, 408. (doi)

[38]    S. M. Gopal, F. Klumpers, C. Herrmann, L. V. Schäfer^*. Solvent Effects on Ligand Binding to a Serine Protease. Phys. Chem. Chem. Phys., 2017, 19, 10753-10766. (doi)

[37]    J. Michalowsky, L. V. Schäfer, C. Holm, J. Smiatek. A Refined Polarizable Water Model for the Coarse-Grained MARTINI Force Field with Long-Range Electrostatic Interactions. J. Chem. Phys., 2017, 146, 054501. (doi)

[36]    K. Reichel, O. Fisette, T. Braun, O. F. Lange, G. Hummer, L. V. Schäfer^*. Systematic Evaluation of CS-Rosetta for Membrane Protein Structure Prediction with Sparse NOE Restraints. Proteins, 2017, 85 (5), 812-826. (doi)

2016

[35]    O. Fisette, C. Päslack, R. Barnes, J. M. Isas, R. Langen, M. Heyden, S. Han, L. V. Schäfer^*. Hydration Dynamics of a Peripheral Membrane Protein. J. Am. Chem. Soc., 2016, 138 (36), 11526-11535. (doi)

[34]    M. Prieß, L. V. Schäfer^*. Release of Entropic Spring Reveals Conformational Coupling Mechanism in the ABC Transporter BtuCD-F. Biophys. J., 2016, 110 (11), 2407-2418. (doi)

[33]    O. Fisette, S. Wingbermühle, R. Tampé, L. V. Schäfer^*. Molecular Mechanism of Peptide Editing in the Tapasin-MHC I Complex. Sci. Rep., 2016, 6, 19085. (doi)

2015

[32]    A. Blees, K. Reichel, S. Trowitzsch, O. Fisette, C. Bock, R. Abele, G. Hummer, L. V. Schäfer, R. Tampé. Assembly of the MHC I Peptide-Loading Complex Determined by a Conserved Ionic Lock-Switch. Sci. Rep., 2015, 5, 17341. (doi)

[31]    G. Fleischmann, O. Fisette, C. Thomas, R. Wieneke, F. Tumulka, C. Schneeweiss, S. Springer, L. V. Schäfer, R. Tampé. Mechanistic Basis for Epitope Proofreading in the Peptide Loading Complex. J. Immunol., 2015, 195 (9), 4503-4513. (doi) See also "In This Issue" highlight in The Journal of Immunology.

[30]    A. B. Kuhn, S. M. Gopal, L. V. Schäfer^*. On Using Atomistic Solvent Layers in Hybrid All-Atom/Coarse-Grained Molecular Dynamics Simulations. J. Chem. Theory Comput., 2015, 11 (9), 4460-4472. (doi)

[29]    A. Debnath, L. V. Schäfer^*. Structure and Dynamics of Phospholipid Nanodiscs from All-Atom and Coarse-Grained Simulations. J. Phys. Chem. B, 2015, 119 (23), 6991-7002. (doi)

[28]    S. M. Gopal, A. B. Kuhn, L. V. Schäfer^*. Systematic Evaluation of Bundled SPC Water for Biomolecular Simulations. Phys. Chem. Chem. Phys., 2015, 17, 8393-8406. (doi)

2012 - 2014

[27]    S. Eggensperger, O. Fisette, D. Parcej, L. V. Schäfer, R. Tampé. An Annular Lipid Belt is Essential for Allosteric Coupling and Viral Inhibition of the Antigen Translocation Complex TAP. J. Biol. Chem., 2014, 289 (48), 33098-33108. (doi) Cover

[26]    P. Lloris-Garcerá, J. S. Slusky, S. Seppälä, M. Prieß, L. V. Schäfer, G. von Heijne. In vivo Trp-Scanning of the Small Multidrug Resistance Protein EmrE Confirms 3D Structure Models. J. Mol. Biol., 2013, 425 (22), 4642-4651. (doi)

[25]    M. Majsnerowska, I. Hänelt, D. Wunnicke, L. V. Schäfer, H.-J. Steinhoff, D. J. Slotboom. Substrate-Induced Conformational Changes in the S-Component ThiT from an Energy Coupling Factor Transporter. Structure, 2013, 21 (5), 861-867. (doi)

[24]    T. A. Wassenaar, H. I. Ingólfsson, M. Prieß, S. J. Marrink, L. V. Schäfer^*. Mixing Martini: Electrostatic Coupling in Hybrid Atomistic/Coarse-Grained Biomolecular Simulations. J. Phys. Chem. B, 2013, 117 (13), 3516-3530. (doi) Cover

[23]    D. H. de Jong, G. Singh, W. F. D. Bennett, C. Arnarez, T. A. Wassenaar, L. V. Schäfer, X. Periole, D. P. Tieleman, S. J. Marrink. Improved Parameters for the Martini Coarse-Grained Protein Force Field. J. Chem. Theory Comput., 2013, 9 (1), 687-697. (doi)

[22]    J. Domański, S. J. Marrink, L. V. Schäfer^*. Transmembrane Helices can Induce Domain Formation in Crowded Model Membranes. Biochim. Biophys. Acta - Biomembr., 2012, 1818 (4), 984-994. (doi)

2009 - 2011

[21]    A. Kazaryan, Z. Lan. L. V. Schäfer, W. Thiel, M. Filatov. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. J. Chem. Theory Comput., 2011, 7 (7), 2189-2199. (doi)

[20]    D. H. de Jong, L. V. Schäfer, A. H. de Vries, S. J. Marrink, H. J. C. Berendsen, H. Grubmüller. Determining Equilibrium Constants for Dimerization Reactions from Molecular Dynamics Simulations. J. Comput. Chem., 2011, 32 (9), 1919-1928. (doi)

[19]    L. V. Schäfer^*, D. H. de Jong, A. Holt, A. J. Rzepiela, A. H. de Vries, B. Poolman, J. A. Killian, S. J. Marrink. Lipid Packing Drives the Segregation of Transmembrane Helices into Disordered Lipid Domains in Model Membranes. Proc. Natl. Acad. Sci. U. S. A., 2011, 108 (4), 1343-1348. (doi)

[18]    L. V. Schäfer^*, S. J. Marrink^*. Partitioning of Lipids at Domain Boundaries in Model Membranes. Biophys. J., 2010, 99 (12), L91-L93. (doi)

[17]    S. Ramadurai, A. Holt, L. V. Schäfer, V. V. Krasnikov, D. T. S. Rijkers, S. J. Marrink, J. A. Killian, B. Poolman. Influence of Hydrophobic Mismatch and Amino Acid Composition on the Lateral Diffusion of Transmembrane Peptides. Biophys. J., 2010, 99 (5), 1447-1454. (doi)

[16]    N. Kučerka, D. Marquardt, T. A. Harroun, M. P. Nieh, S. R. Wassall, D. H. de Jong, L. V. Schäfer, S. J. Marrink, J. Katsaras. Cholesterol in Bilayers with PUFA Chains: Doping with DMPC or POPC Results in Sterol Reorientation and Membrane-Domain Formation. Biochemistry, 2010, 49 (35), 7485-7493. (doi)

[15]    S. O. Yesylevskyy, L. V. Schäfer, D. Sengupta, S. J. Marrink. Polarizable Water Model for the Coarse-Grained MARTINI Force Field. PLoS Comput. Biol., 2010, 6 (6), e1000810. (doi)

[14]    A. J. Rzepiela, L. V. Schäfer, N. Goga, H. J. Risselada, A. H. de Vries, S. J. Marrink. Reconstruction of Atomistic Details from Coarse-Grained Structures. J. Comput. Chem., 2010, 31 (6), 1333-1343. (doi)

[13]    A. Kazaryan, J. C. M. Kistemaker, L. V. Schäfer, W. R. Browne, B. L. Feringa, M. Filatov. Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. J. Phys. Chem. A, 2010, 114 (15), 5058–5067. (doi)

[12]    G. Groenhof, M. Boggio-Pasqua, L. V. Schäfer, M. A. Robb. Computer Simulations of Photobiological Processes: The Effect of the Protein Environment. Adv. Quantum Chem., 2010, 59, 181-212. (doi)

2004 - 2008

[11]    L. V. Schäfer, G. Groenhof, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller. Chromophore Protonation State controls Photoswitching of the Fluoroprotein asFP595, PLoS Comput. Biol., 2008, 4 (3), e1000034. (doi)

[10]    E. M. Puchner, A. Alexandrovich, A. L. Kho, U. Hensen, L. V. Schäfer, B. Brandmeier, F. Gräter, H. Grubmüller, H. E. Gaub, M. Gautel. Mechanoenzymatics of Titin Kinase. Proc. Natl. Acad. Sci. U. S. A., 2008, 105 (36), 13385-13390. (doi)

  [9]    G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, H. Grubmüller, M. A. Robb. Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein. J. Am. Chem. Soc., 2008, 130 (11), 3250-3251. (doi)

  [8]    M. Boggio-Pasqua, G. Groenhof, L. V. Schäfer, H. Grubmüller, M. A. Robb. Ultrafast Deactivation Channel for Thymine Dimerization. J. Am. Chem. Soc., 2007, 129 (36), 10996-10997. (doi)

  [7]    G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. Goette, H. Grubmüller, M. A. Robb. Ultrafast Deactivation of an Excited Cytosine-Guanine Base Pair in DNA. J. Am. Chem. Soc., 2007, 129, 6812-6819. (doi)

  [6]    L. V. Schäfer, E. M. Müller, H. E. Gaub, H. Grubmüller. Elastic Properties of Photoswitchable Azobenzene Polymers from Molecular Dynamics Simulations. Angew. Chem. Int. Ed., 2007, 46 (13), 2232-2237. (doi)

  [5]    L. V. Schäfer, G. Groenhof, A. R. Klingen, G. M. Ullmann, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller. Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra. Angew. Chem. Int. Ed., 2007, 46 (4), 530-536. (doi)

  [4]    O. F. Lange, L. V. Schäfer, H. Grubmüller. Flooding in GROMACS: Accelerated Barrier Crossings in Molecular Dynamics. J. Comput. Chem., 2006, 27 (14), 1693-1702. (doi)

  [3]    M. Andresen, M. C. Wahl, A. C. Stiel, F. Gräter, L. V. Schäfer, S. Trowitzsch, G. Weber, C. Eggeling, H. Grubmüller, S. W. Hell, S. Jakobs. Structure and Mechanism of the Reversible Photoswitch of a Fluorescent Protein. Proc. Natl. Acad. Sci. U. S. A., 2005, 102 (37), 13070-13074. (doi)

  [2]    A. Chichinin, T. S. Einfeld, K.-H. Gericke, J. Grunenberg, C. Maul, L. V. Schäfer. Photodissociation Dynamics of SOCl₂. Phys. Chem. Chem. Phys., 2005, 7, 301-309. (doi)

  [1]    L. Schäfer, N. Gödecke, O. Ott, C. Maul, K.-H. Gericke, P. S. Shternin, E. V. Orlenko, O. S. Vasyutinskii. Recoil Velocity-Dependent Spin-Orbit State Distribution of Chlorine Photofragments. Chem. Phys., 2004, 301, 213-224. (doi)

Book Chapters, Lecture Notes, etc

  -    H. Göddeke, L. Schäfer. Atomistic Dynamics of Alternating Access Mechanism of an ABC Transporter In: High Performance Computing in Science and Engineering '19 pp. 117-124. Editors: W. E. Nagel, D. H. Kröner, M. M. Resch. Springer, 2021. ISBN: 978-3-030-66792-4

  -    L. V. Schäfer. Coarse-Grain Water and Solutions: Hybrid AA/CG with Martini. In: Computational Trends in Solvation and Transport in Liquids, pp. 333-348. Editors: G. Sutmann, J. Grotendorst, G. Gompper, D. Marx. Lecture Notes of the Jülich CECAM School, Jülich Supercomputing Centre, 2015. ISBN: 978-3-95806-030-2 (Open Access)

  -    G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. A. Robb. Excited State Dynamics in Biomolecules. In: Handbook of Molecular Biophysics: Methods and Applications. Editor: H. G. Bohr. WILEY-VCH, 2009. ISBN: 978-3-527-40702-6

Theoretische Chemie, Ruhr-Universität Bochum	Up
Impressum&Datenschutzerklärung / E-mail an den Webmaster der Homepage: webmaster@theochem.ruhr-uni-bochum.de

[99]	S. Ghosh, C. K. Das, S. Uddin, S. T. Stripp, V. Engelbrecht, M. Winkler, S. Leimkühler, C. Brocks, J. Duan, L. V. Schäfer^, T. Happe^. Protein Dynamics Affect O₂-Stability of Group B [FeFe]-Hydrogenase from Thermosediminibacter oceani. J. Am. Chem. Soc., 2025, 147 (18), 15170-15180. DOI: 10.1021/jacs.4c18483
[98]	T. M. Prass, K. Lindorff-Larsen, P. Garidel, M. Blech^, L. V. Schäfer^. Optimized Protein-Excipient Interactions in the Martini 3 Force Field. J. Chem. Inf. Model., 2025, 65 (7), 3581-3592. DOI: 10.1021/acs.jcim.4c02338
[97]	L. V. Schäfer^, L. S. Stelzl^. Deciphering Driving Forces of Biomolecular Phase Separation from Simulations. Curr. Opin. Struct. Biol., 2025, 92, 103026. DOI: 10.1016/j.sbi.2025.103026
[96]	D. Gendreizig, A. Kalarikkal, S. L. Holtbrügge, S. Mukherjee, L. Galazzo, S. Kucher, A. Rosspeintner, L. V. Schäfer^, E. Bordignon^. A Combined Approach to Extract Rotational Dynamics of Globular Proteins Undergoing Liquid-Liquid Phase Separation. J. Phys. Chem. B, 2025, 129 (4), 1185-1196. DOI: 10.1021/acs.jpcb.4c06259
[95]	V. Juraskova, G. Tusha, L. V. Schäfer^, F. Duarte^. Modelling Ligand Exchange in Metal Complexes with Machine Learning Potentials. Faraday Discuss., 2025, 256, 156-176. DOI: 10.1039/D4FD00140K

[94]	A. Walther, G. Tusha, B. Schmidt, J. J. Holstein, L. V. Schäfer, G. H. Clever. Solvent-Directed Social Chiral Self-Sorting in Pd₂L₄ Coordination Cages. J. Am. Chem. Soc., 2024, 146 (47), 32748-32756. DOI: 10.1021/jacs.4c12525
[93]	T. M. Prass, P. Garidel, L. V. Schäfer^, M. Blech^. Residue-Resolved Insights into the Stabilization of Therapeutic Proteins by Excipients: A Case Study of Two Monoclonal Antibodies with Arginine and Glutamate. mAbs, 2024, 16 (1), 2427771. DOI: 10.1080/19420862.2024.2427771
[92]	Y. Liu, R. Karmakar, W. Steinchen, S. Mukherjee, G. Bange, L. V. Schäfer, M. Thanbichler. Membrane Binding Properties of the Cytoskeletal Protein Bactofilin. eLife, 2024, 13, RP100749. DOI: 10.7554/eLife.100749.1
[91]	S. Mukherjee, L. V. Schäfer^. Heterogeneous Slowdown of Dynamics in the Condensate of an Intrinsically Disordered Protein. J. Phys. Chem. Lett.*, 2024, 15 (45), 11244-11251. DOI: 10.1021/acs.jpclett.4c02142
[90]	A. Alibakhshi^, L. V. Schäfer^. Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces. Nature Commun., 2024, 15, 6086. DOI: 10.1038/s41467-024-50408-8
[89]	A. Alibakhshi^, L. V. Schäfer^. On the Theoretical Quantification of Radii of Atoms in Molecules. J. Phys. Chem. A, 2024, 128 (32), 6819-6823. DOI: 10.1021/acs.jpca.4c04529
[88]	D. De Vecchis^, L. V. Schäfer^. Coupling the Role of Lipids to the Conformational Dynamics of the ABC Transporter P-glycoprotein. Biophys. J., 2024, 123 (16), 2522-2536. DOI: 10.1016/j.bpj.2024.06.020
[87]	C. Brocks, C. K. Das, J. Duan, S. Yadav, U.-P. Apfel, S. Ghosh, E. Hofmann, M. Winkler, V. Engelbrecht, L. V. Schäfer^, T. Happe^. A Dynamic Water Channel Affects O₂ Stability in [FeFe]-Hydrogenases. ChemSusChem, 2024, 17 (3), e202301365. DOI: 10.1002/cssc.202301365
[86]	S. Mukherjee, S. Ramos, S. Pezzotti, A. Kalarikkal, T. M. Prass, L. Galazzo, D. Gendreizig, N. Barbosa, E. Bordignon, M. Havenith^, L. V. Schäfer^. Entropy Tug-of-War Determines Solvent Effects in the Liquid-Liquid Phase Separation of a Globular Protein. J. Phys. Chem. Lett., 2024, 15 (15), 4047-4055. DOI: 10.1021/acs.jpclett.3c03421

[85]	S. Juber, L. V. Schäfer^. Dynamics of Organophosphate Guest Encapsulation in Heteroleptic Coordination Cages. Phys. Chem. Chem. Phys.*, 2023, 25 (43), 29496-29505. DOI: 10.1039/D3CP04342H
[84]	S. Remm, D. De Vecchis, J. Schöppe, C. A. J. Hutter, I. Gonda, M. Hohl, S. Newstead, L. V. Schäfer^, M. A. Seeger^. Structural Basis for Triacylglyceride Extraction from Mycobacterial Inner Membrane by MFS Transporter Rv1410. Nature Commun., 2023, 14, 6449. DOI: 10.1038/s41467-023-42073-0
[83]	S. Mukherjee, L. V. Schäfer^. Thermodynamic Forces from Protein and Water Govern Condensate Formation of an Intrinsically Disordered Protein Domain. Nature Commun.*, 2023, 14, 5892. DOI: 10.1038/s41467-023-41586-y
[82]	T. M. Prass, P. Garidel, M. Blech, L. V. Schäfer^. Viscosity Prediction of High-Concentration Antibody Solutions with Atomistic Simulations. J. Chem. Inf. Model.*, 2023, 63 (19), 6129-6140. DOI: 10.1021/acs.jcim.3c00947
[81]	M. G. Kalarikkal, C. Drechsler, G. Tusha, L. V. Schäfer, D. Van Craen. Chiroptical Recognition of Carboxylates with Charge-Neutral Double-Stranded Zinc(II) Helicates. Chem. Eur. J., 2023, 29 (61), e202301613. DOI: 10.1002/chem.202301613
[80]	L. C. Paweletz, S. L. Holtbrügge, M. Löb, D. De Vecchis, L. V. Schäfer^, T. Günther-Pomorski, B. H. Justesen^. Anionic Phospholipids Stimulate the Proton Pumping Activity of the Plant Plasma Membrane P-type H⁺-ATPase. Int. J. Mol. Sci., 2023, 24 (17), 13106. DOI: 10.3390/ijms241713106
[79]	H. Singh, C. K. Das, B. Buchmuller, L. V. Schäfer^, D. Summerer^, R. Linser^. Epigenetic CpG Duplex Marks Probed by an Evolved DNA Reader via a Well-Tempered Conformational Plasticity. Nucleic Acids Res.*, 2023, 51 (12), 6495-6506. DOI: 10.1093/nar/gkad134. Cover
[78]	B. Söldner, K. Grohe, P. Neidig, J. Auch, S. Blach, A. Klein, S. K. Vasa, L. V. Schäfer^, R. Linser^. Integrated Assessment of the Structure and Dynamics of Solid Proteins. J. Phys. Chem. Lett., 2023, 14 (7), 1725-1731. DOI: 10.1021/acs.jpclett.2c03398
[77]	A. Rutz, C. K. Das, A. Fasano, J. Jaenecke, S. Yadav, U.-P. Apfel, V. Engelbrecht, V. Fourmond, C. Léger, L. V. Schäfer, T. Happe. Increasing the O₂ Resistance of the [FeFe]-Hydrogenase CbA5H through Enhanced Protein Flexibility. ACS Catal., 2023, 13 (2), 856-865. DOI: 10.1021/acscatal.2c04031
[76]	H.-G. Lee, A. Dhamija, C. K. Das, K. M. Park, Y.-T. Chang, L. V. Schäfer^, K. Kim^. Synthetic Monosaccharide Channels: Size-Selective Transmembrane Transport of Glucose and Fructose Mediated by Porphyrin Boxes. Angew. Chem. Int. Ed., 2023, 62 (2), e202214326. DOI: 10.1002/anie.202214326

[75]	A. A. A. I. Ali, F. Hoffmann, L. V. Schäfer^, F. A. A. Mulder^. Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations. J. Chem. Theory Comput., 2022, 18 (12), 7722-7732. DOI: 10.1021/acs.jctc.2c00568
[74]	S. Wingbermühle, L. V. Schäfer. Partial Peptide Dissociation and Binding Groove Plasticity in two Major Histocompatibility Complex Class I Alleles - Differences between Alleles versus Force Field and Sampling Effects. RSC Adv., 2022, 12, 29908-29914. DOI: 10.1039/D2RA05324A
[73]	L. Galazzo, G. Meier, D. Januliene, K. Parey, D. De Vecchis, B. Striednig, H. Hilbi, L. V. Schäfer, I. Kuprov, A. Moeller, E. Bordignon, M. A. Seeger. The ABC Transporter MsbA Adopts the Wide Inward-Open Conformation in Living Cells. Science Adv., 2022, 8 (41), eabn6845. DOI: 10.1126/sciadv.abn6845
[72]	K. Artmann, R.-J. Li, S. Juber, E. Benchimol, L. V. Schäfer, G. H. Clever, P. Nuernberger. Steering the Ultrafast Opening and Closure Dynamics of a Photochromic Coordination Cage by Guest Molecules. Angew. Chem. Int. Ed., 2022, 61 (49), e202212112. DOI: 10.1002/anie.202212112
[71]	A. Platzek, S. Juber, C. Yurtseven, S. Hasegawa, L. Schneider, C. Drechsler, K. E. Ebbert, R. Rudolf, Q.-Q. Yan, J. J. Holstein, L. V. Schäfer, G. H. Clever. Endohedrally Functionalized Heteroleptic Coordination Cages for Phosphate Ester Binding. Angew. Chem. Int. Ed., 2022, 61 (47), e202209305. DOI: 10.1002/anie.202209305
[70]	S. Mukherjee^, L. V. Schäfer^. Spatially Resolved Hydration Thermodynamics in Biomolecular Systems. J. Phys. Chem. B, 2022, 126 (20), 3619-3631. DOI: 10.1021/acs.jpcb.2c01088. Cover
[69]	L. Weirich, G. Tusha, E. Engelage, L. V. Schäfer, C. Merten. VCD Spectroscopy Reveals Conformational Changes of Chiral Crown Ethers Upon Complexation of Potassium and Ammonium Cations. Phys. Chem. Chem. Phys., 2022, 24 (19), 11721-11728. DOI: 10.1039/D2CP01309F
[68]	A. Alibakhshi, L. V. Schäfer. Accurate Evaluation of Combustion Enthalpy by Ab-Initio Computations. Sci. Rep., 2022, 12, 5834. DOI: 10.1038/s41598-022-09844-z
[67]	F. Hoffmann^, F. A. A. Mulder^, L. V. Schäfer^. How Much Entropy Is Contained in NMR Relaxation Parameters? J. Phys. Chem. B*, 2022, 126 (1), 54-68. DOI: 10.1021/acs.jpcb.1c07786
[66]	A. Dhamija, C. K. Das, Y. H. Ko, Y. Kim, R. D. Mukhopadhyay, A. Gunnam, X. Yu, I.-C. Hwang, L. V. Schäfer, K. Kim. Remotely Controllable Supramolecular Rotor Mounted inside a Porphyrinic Cage. Chem, 2022, 8 (2), 543-556. DOI: 10.1016/j.chempr.2021.12.008

[65]	M. Osorio-Valeriano, F. Altegoer, C. K. Das, W. Steinchen, G. Panis, L. Connolley, G. Giacomelli, H. Feddersen, L. Corrales-Guerrero, P. I. Giammarinaro, J. Hanßmann, M. Bramkamp, P. H. Viollier, S. Murray, L. V. Schäfer, G. Bange, M. Thanbichler. The CTPase Activity of ParB Determines the Size and Dynamics of Prokaryotic DNA Partition Complexes. Mol. Cell, 2021, 81 (19), 3992-4007. DOI: 10.1016/j.molcel.2021.09.004
[64]	C. Päslack, C. K. Das, J. Schlitter, L. V. Schäfer^. Spectrally Resolved Estimation of Water Entropy in the Active Site of Human Carbonic Anhydrase II. J. Chem. Theory Comput.*, 2021, 17 (8), 5409-5418. DOI: 10.1021/acs.jctc.1c00554
[63]	S. Juber, S. Wingbermühle, P. Nuernberger, G. H. Clever, L. V. Schäfer^. Thermodynamic Driving Forces of Guest Confinement in a Photoswitchable Cage. Phys. Chem. Chem. Phys.*, 2021, 23 (12), 7321-7332. DOI: 10.1039/D0CP06495E
[62]	C. Päslack, L. V. Schäfer^, M. Heyden^. Protein Flexibility Reduces Solvent-Mediated Friction Barriers of Ligand Binding to a Hydrophobic Surface Patch. Phys. Chem. Chem. Phys., 2021, 23 (9), 5665-5672. DOI: 10.1039/D1CP00181G
[61]	S. M. Gopal, S. Wingbermühle, J. Schnatwinkel, S. Juber, C. Herrmann, L. V. Schäfer^. Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields. J. Phys. Chem. B*, 2021, 125 (1), 24-35. DOI: 10.1021/acs.jpcb.0c08702

[60]	H. Singh, C. K. Das, S. K. Vasa, K. Grohe, L. V. Schäfer, R. Linser. The Active Site of a Prototypical “Rigid” Drug Target is Marked by Extensive Conformational Dynamics. Angew. Chem. Int. Ed., 2020, 59 (51), 22916-22921. DOI: 10.1002/anie.202009348
[59]	O. Fisette, G. F. Schröder, L. V. Schäfer^. Atomistic Structure and Dynamics of the Human MHC-I Peptide-Loading Complex. Proc. Natl. Acad. Sci. U. S. A.*, 2020, 117 (34), 20597-20606. DOI: 10.1073/pnas.2004445117
[58]	H. Göddeke, L. V. Schäfer^. Capturing Substrate Translocation in an ABC Exporter at the Atomic Level. J. Am. Chem. Soc.*, 2020, 142 (29), 12791-12801. DOI: 10.1021/jacs.0c05502
[57]	S. Wingbermühle^, L. V. Schäfer^. Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques. J. Chem. Theory Comput., 2020, 16 (7), 4615-4630. DOI: 10.1021/acs.jctc.9b01150
[56]	K. Grohe, S. Patel, C. Hebrank, S. Medina, A. Klein, P. Rovó, S. K. Vasa, H. Singh, B. Vögeli, L. V. Schäfer^, R. Linser^. Protein Motional Details Revealed by Complementary Structural Biology Techniques. Structure, 2020, 28 (9), 1024-1034. DOI: 10.1016/j.str.2020.06.001
[55]	F. Hoffmann, F. A. A. Mulder, L. V. Schäfer^. Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers. J. Chem. Phys.*, 2020, 152, 084102. DOI: 10.1063/1.5135379
[54]	C. D. Beyer, M. L. Reback, S. M. Gopal, K. A. Nolte, J. A. Finlay, A. S. Clare, L. V. Schäfer, N. Metzler-Nolte, A. Rosenhahn. α-Aminoisobutyric Acid-Stabilized Peptide SAMs with Low Nonspecific Protein Adsorption and Resistance against Marine Biofouling. ACS Sustainable Chem. Eng., 2020, 8 (7), 2665-2671. DOI: 10.1021/acssuschemeng.9b05889

[53]	H. Singh, S. K. Vasa, H. Jangra, P. Rovó, C. Päslack, C. K. Das, H. Zipse, L. V. Schäfer, R. Linser. Fast-Microsecond Dynamics of the Protein-Water Network in the Active Site of Human Carbonic Anhydrase II by Solid-State NMR Spectroscopy. J. Am. Chem. Soc., 2019, 141 (49), 19276-19288. (doi) Cover
[52]	C. Päslack, L. V. Schäfer^, M. Heyden^. Atomistic Characterization of Collective Protein-Water-Membrane Dynamics. Phys. Chem. Chem. Phys., 2019, 21, 15958-15965. (doi) Cover
[51]	C. Päslack, J. C. Smith, M. Heyden, L. V. Schäfer^. Hydration-Mediated Stiffening of Collective Membrane Dynamics by Cholesterol. Phys. Chem. Chem. Phys.*, 2019, 21, 10370-10376. (doi)
[50]	C. A. J. Hutter, M. H. Timachi, L. M. Hürlimann, I. Zimmermann, P. Egloff, H. Göddeke, S. Kucher, S. Štefanić, M. Karttunen, L. V. Schäfer, E. Bordignon, M. A. Seeger. The Extracellular Gate Shapes the Energy Profile of an ABC Exporter. Nature Commun., 2019, 10, 2260. (doi)
[49]	S. Wingbermühle^, L. V. Schäfer^. On Obtaining Boltzmann-Distributed Configurational Ensembles from Expanded Ensemble Simulations with Fast State Mixing. J. Chem. Theory Comput., 2019, 15 (5), 2774-2779. (doi)
[48]	M. Blech, S. Hörer, A. B. Kuhn, S. Kube, H. Göddeke, H. Kiefer, Y. Zang, Y. Alber, S. M. Kast, M. Westermann, M. D. Tully, L. V. Schäfer, P. Garidel. Structure of a Therapeutic Full-Length anti-NPRA IgG4 Antibody: Dissecting Conformational Diversity. Biophys. J., 2019, 116 (9), 1637-1649. (doi)

[47]	C. Bock, F. Löhr, F. Tumulka, K. Reichel, J. Würz, G. Hummer, L. Schäfer, R. Tampé, B. Joseph, F. Bernhard, V. Dötsch, R. Abele. Structural and Functional Insights into the Interaction and Targeting Hub TMD0 of the Polypeptide Transporter TAPL. Sci. Rep., 2018, 8, 15662. (doi)
[46]	M. Prieß, H. Göddeke, G. Groenhof, L. V. Schäfer^. Molecular Mechanism of ATP Hydrolysis in an ABC Transporter. ACS Cent. Sci., 2018, 4 (10), 1334-1343. (doi) See also First Reactions in ACS Central Science*
[45]	F. Hoffmann, M. Xue, L. V. Schäfer^, F. A. A. Mulder^. Narrowing the Gap Between Experimental and Computational Determination of Methyl Group Dynamics in Proteins. Phys. Chem. Chem. Phys., 2018, 20, 24577-24590. (doi)
[44]	R. Zhu, W. M. Bloch, J. J. Holstein, S. Mandal, L. V. Schäfer, G. H. Clever. Donor-Site-Directed Rational Assembly of Heteroleptic cis-[Pd₂L₂L'₂] Coordination Cages from Picolyl Ligands. Chem. Eur. J., 2018, 24 (49), 12976-12982. (doi)
[43]	F. Hoffmann, F. A. A. Mulder, L. V. Schäfer^. Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields. J. Phys. Chem. B*, 2018, 122 (19), 5038-5048. (doi)
[42]	H. Göddeke, M. H. Timachi, C. A. J. Hutter, L. Galazzo, M. A. Seeger, M. Karttunen, E. Bordignon, L. V. Schäfer^. Atomistic Mechanism of Large-Scale Conformational Transition in a Heterodimeric ABC Exporter. J. Am. Chem. Soc.*, 2018, 140 (13), 4543-4551. (doi)

[41]	A. B. Kuhn, S. Kube, A. R. Karow-Zwick, D. Seeliger, P. Garidel, M. Blech, L. V. Schäfer^. Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations. J. Phys. Chem. B*, 2017, 121 (48), 10818-10827. (doi)
[40]	P. Garidel, A. B. Kuhn, L. V. Schäfer, A. R. Karow-Zwick, M. Blech. High-Concentration Protein Formulations: How High is High? Eur. J. Pharm. Biopharm., 2017, 119, 353-360. (doi)
[39]	O. Fisette, S. Wingbermühle, L. V. Schäfer. Partial Dissociation of Truncated Peptides Influences the Structural Dynamics of the MHC I Binding Groove. Front. Immunol., 2017, 8, 408. (doi)
[38]	S. M. Gopal, F. Klumpers, C. Herrmann, L. V. Schäfer^. Solvent Effects on Ligand Binding to a Serine Protease. Phys. Chem. Chem. Phys.*, 2017, 19, 10753-10766. (doi)
[37]	J. Michalowsky, L. V. Schäfer, C. Holm, J. Smiatek. A Refined Polarizable Water Model for the Coarse-Grained MARTINI Force Field with Long-Range Electrostatic Interactions. J. Chem. Phys., 2017, 146, 054501. (doi)
[36]	K. Reichel, O. Fisette, T. Braun, O. F. Lange, G. Hummer, L. V. Schäfer^. Systematic Evaluation of CS-Rosetta for Membrane Protein Structure Prediction with Sparse NOE Restraints. Proteins*, 2017, 85 (5), 812-826. (doi)

[35]	O. Fisette, C. Päslack, R. Barnes, J. M. Isas, R. Langen, M. Heyden, S. Han, L. V. Schäfer^. Hydration Dynamics of a Peripheral Membrane Protein. J. Am. Chem. Soc.*, 2016, 138 (36), 11526-11535. (doi)
[34]	M. Prieß, L. V. Schäfer^. Release of Entropic Spring Reveals Conformational Coupling Mechanism in the ABC Transporter BtuCD-F. Biophys. J.*, 2016, 110 (11), 2407-2418. (doi)
[33]	O. Fisette, S. Wingbermühle, R. Tampé, L. V. Schäfer^. Molecular Mechanism of Peptide Editing in the Tapasin-MHC I Complex. Sci. Rep.*, 2016, 6, 19085. (doi)

[32]	A. Blees, K. Reichel, S. Trowitzsch, O. Fisette, C. Bock, R. Abele, G. Hummer, L. V. Schäfer, R. Tampé. Assembly of the MHC I Peptide-Loading Complex Determined by a Conserved Ionic Lock-Switch. Sci. Rep., 2015, 5, 17341. (doi)
[31]	G. Fleischmann, O. Fisette, C. Thomas, R. Wieneke, F. Tumulka, C. Schneeweiss, S. Springer, L. V. Schäfer, R. Tampé. Mechanistic Basis for Epitope Proofreading in the Peptide Loading Complex. J. Immunol., 2015, 195 (9), 4503-4513. (doi) See also "In This Issue" highlight in The Journal of Immunology.
[30]	A. B. Kuhn, S. M. Gopal, L. V. Schäfer^. On Using Atomistic Solvent Layers in Hybrid All-Atom/Coarse-Grained Molecular Dynamics Simulations. J. Chem. Theory Comput.*, 2015, 11 (9), 4460-4472. (doi)
[29]	A. Debnath, L. V. Schäfer^. Structure and Dynamics of Phospholipid Nanodiscs from All-Atom and Coarse-Grained Simulations. J. Phys. Chem. B*, 2015, 119 (23), 6991-7002. (doi)
[28]	S. M. Gopal, A. B. Kuhn, L. V. Schäfer^. Systematic Evaluation of Bundled SPC Water for Biomolecular Simulations. Phys. Chem. Chem. Phys.*, 2015, 17, 8393-8406. (doi)

[27]	S. Eggensperger, O. Fisette, D. Parcej, L. V. Schäfer, R. Tampé. An Annular Lipid Belt is Essential for Allosteric Coupling and Viral Inhibition of the Antigen Translocation Complex TAP. J. Biol. Chem., 2014, 289 (48), 33098-33108. (doi) Cover
[26]	P. Lloris-Garcerá, J. S. Slusky, S. Seppälä, M. Prieß, L. V. Schäfer, G. von Heijne. In vivo Trp-Scanning of the Small Multidrug Resistance Protein EmrE Confirms 3D Structure Models. J. Mol. Biol., 2013, 425 (22), 4642-4651. (doi)
[25]	M. Majsnerowska, I. Hänelt, D. Wunnicke, L. V. Schäfer, H.-J. Steinhoff, D. J. Slotboom. Substrate-Induced Conformational Changes in the S-Component ThiT from an Energy Coupling Factor Transporter. Structure, 2013, 21 (5), 861-867. (doi)
[24]	T. A. Wassenaar, H. I. Ingólfsson, M. Prieß, S. J. Marrink, L. V. Schäfer^. Mixing Martini: Electrostatic Coupling in Hybrid Atomistic/Coarse-Grained Biomolecular Simulations. J. Phys. Chem. B*, 2013, 117 (13), 3516-3530. (doi) Cover
[23]	D. H. de Jong, G. Singh, W. F. D. Bennett, C. Arnarez, T. A. Wassenaar, L. V. Schäfer, X. Periole, D. P. Tieleman, S. J. Marrink. Improved Parameters for the Martini Coarse-Grained Protein Force Field. J. Chem. Theory Comput., 2013, 9 (1), 687-697. (doi)
[22]	J. Domański, S. J. Marrink, L. V. Schäfer^. Transmembrane Helices can Induce Domain Formation in Crowded Model Membranes. Biochim. Biophys. Acta - Biomembr.*, 2012, 1818 (4), 984-994. (doi)

[21]	A. Kazaryan, Z. Lan. L. V. Schäfer, W. Thiel, M. Filatov. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. J. Chem. Theory Comput., 2011, 7 (7), 2189-2199. (doi)
[20]	D. H. de Jong, L. V. Schäfer, A. H. de Vries, S. J. Marrink, H. J. C. Berendsen, H. Grubmüller. Determining Equilibrium Constants for Dimerization Reactions from Molecular Dynamics Simulations. J. Comput. Chem., 2011, 32 (9), 1919-1928. (doi)
[19]	L. V. Schäfer^, D. H. de Jong, A. Holt, A. J. Rzepiela, A. H. de Vries, B. Poolman, J. A. Killian, S. J. Marrink. Lipid Packing Drives the Segregation of Transmembrane Helices into Disordered Lipid Domains in Model Membranes. Proc. Natl. Acad. Sci. U. S. A.*, 2011, 108 (4), 1343-1348. (doi)
[18]	L. V. Schäfer^, S. J. Marrink^. Partitioning of Lipids at Domain Boundaries in Model Membranes. Biophys. J., 2010, 99 (12), L91-L93. (doi)
[17]	S. Ramadurai, A. Holt, L. V. Schäfer, V. V. Krasnikov, D. T. S. Rijkers, S. J. Marrink, J. A. Killian, B. Poolman. Influence of Hydrophobic Mismatch and Amino Acid Composition on the Lateral Diffusion of Transmembrane Peptides. Biophys. J., 2010, 99 (5), 1447-1454. (doi)
[16]	N. Kučerka, D. Marquardt, T. A. Harroun, M. P. Nieh, S. R. Wassall, D. H. de Jong, L. V. Schäfer, S. J. Marrink, J. Katsaras. Cholesterol in Bilayers with PUFA Chains: Doping with DMPC or POPC Results in Sterol Reorientation and Membrane-Domain Formation. Biochemistry, 2010, 49 (35), 7485-7493. (doi)
[15]	S. O. Yesylevskyy, L. V. Schäfer, D. Sengupta, S. J. Marrink. Polarizable Water Model for the Coarse-Grained MARTINI Force Field. PLoS Comput. Biol., 2010, 6 (6), e1000810. (doi)
[14]	A. J. Rzepiela, L. V. Schäfer, N. Goga, H. J. Risselada, A. H. de Vries, S. J. Marrink. Reconstruction of Atomistic Details from Coarse-Grained Structures. J. Comput. Chem., 2010, 31 (6), 1333-1343. (doi)
[13]	A. Kazaryan, J. C. M. Kistemaker, L. V. Schäfer, W. R. Browne, B. L. Feringa, M. Filatov. Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. J. Phys. Chem. A, 2010, 114 (15), 5058–5067. (doi)
[12]	G. Groenhof, M. Boggio-Pasqua, L. V. Schäfer, M. A. Robb. Computer Simulations of Photobiological Processes: The Effect of the Protein Environment. Adv. Quantum Chem., 2010, 59, 181-212. (doi)

[11]	L. V. Schäfer, G. Groenhof, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller. Chromophore Protonation State controls Photoswitching of the Fluoroprotein asFP595, PLoS Comput. Biol., 2008, 4 (3), e1000034. (doi)
[10]	E. M. Puchner, A. Alexandrovich, A. L. Kho, U. Hensen, L. V. Schäfer, B. Brandmeier, F. Gräter, H. Grubmüller, H. E. Gaub, M. Gautel. Mechanoenzymatics of Titin Kinase. Proc. Natl. Acad. Sci. U. S. A., 2008, 105 (36), 13385-13390. (doi)
[9]	G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, H. Grubmüller, M. A. Robb. Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein. J. Am. Chem. Soc., 2008, 130 (11), 3250-3251. (doi)
[8]	M. Boggio-Pasqua, G. Groenhof, L. V. Schäfer, H. Grubmüller, M. A. Robb. Ultrafast Deactivation Channel for Thymine Dimerization. J. Am. Chem. Soc., 2007, 129 (36), 10996-10997. (doi)
[7]	G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. Goette, H. Grubmüller, M. A. Robb. Ultrafast Deactivation of an Excited Cytosine-Guanine Base Pair in DNA. J. Am. Chem. Soc., 2007, 129, 6812-6819. (doi)
[6]	L. V. Schäfer, E. M. Müller, H. E. Gaub, H. Grubmüller. Elastic Properties of Photoswitchable Azobenzene Polymers from Molecular Dynamics Simulations. Angew. Chem. Int. Ed., 2007, 46 (13), 2232-2237. (doi)
[5]	L. V. Schäfer, G. Groenhof, A. R. Klingen, G. M. Ullmann, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller. Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra. Angew. Chem. Int. Ed., 2007, 46 (4), 530-536. (doi)
[4]	O. F. Lange, L. V. Schäfer, H. Grubmüller. Flooding in GROMACS: Accelerated Barrier Crossings in Molecular Dynamics. J. Comput. Chem., 2006, 27 (14), 1693-1702. (doi)
[3]	M. Andresen, M. C. Wahl, A. C. Stiel, F. Gräter, L. V. Schäfer, S. Trowitzsch, G. Weber, C. Eggeling, H. Grubmüller, S. W. Hell, S. Jakobs. Structure and Mechanism of the Reversible Photoswitch of a Fluorescent Protein. Proc. Natl. Acad. Sci. U. S. A., 2005, 102 (37), 13070-13074. (doi)
[2]	A. Chichinin, T. S. Einfeld, K.-H. Gericke, J. Grunenberg, C. Maul, L. V. Schäfer. Photodissociation Dynamics of SOCl₂. Phys. Chem. Chem. Phys., 2005, 7, 301-309. (doi)
[1]	L. Schäfer, N. Gödecke, O. Ott, C. Maul, K.-H. Gericke, P. S. Shternin, E. V. Orlenko, O. S. Vasyutinskii. Recoil Velocity-Dependent Spin-Orbit State Distribution of Chlorine Photofragments. Chem. Phys., 2004, 301, 213-224. (doi)

-	H. Göddeke, L. Schäfer. Atomistic Dynamics of Alternating Access Mechanism of an ABC Transporter In: High Performance Computing in Science and Engineering '19 pp. 117-124. Editors: W. E. Nagel, D. H. Kröner, M. M. Resch. Springer, 2021. ISBN: 978-3-030-66792-4
-	L. V. Schäfer. Coarse-Grain Water and Solutions: Hybrid AA/CG with Martini. In: Computational Trends in Solvation and Transport in Liquids, pp. 333-348. Editors: G. Sutmann, J. Grotendorst, G. Gompper, D. Marx. Lecture Notes of the Jülich CECAM School, Jülich Supercomputing Centre, 2015. ISBN: 978-3-95806-030-2 (Open Access)
-	G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. A. Robb. Excited State Dynamics in Biomolecules. In: Handbook of Molecular Biophysics: Methods and Applications. Editor: H. G. Bohr. WILEY-VCH, 2009. ISBN: 978-3-527-40702-6