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Dr. Marcus Böckmann
Dr. Marcus Böckmann
Lehrstuhl für Theoretische Chemie
Ruhr-Universität Bochum
D-44780 Bochum
Germany
Phone: +49-(0)-234-32-26749
Fax: +49-(0)-234-32-14945
E-mail: Marcus.Boeckmann@theochem.ruhr-uni-bochum.de
The research portfolio comprises broad experience in the three
distinguished fields of
quantum chemistry
(PhD Thesis w/
Prof. Martin Klessinger
, WWU Münster),
protein modeling
(contract research w/
CHEOPS
software company),
and ab-initio molecular dynamics with special focus on nonadiabatic
transitions in photochemical reactions
(Volkswagen Stiftung: funding initiative
"New Conceptual Approaches to Modeling and Simulation of Complex Soft and Condensed Matter"
).
- ab intio HF and DFT methods & semiempirical methods
- configuration interaction (CI) methods : MNDOC-CI, CASSCF/CASPT2
- spineigenfunctions & spin-orbit coupling
( the algorithm based on Rumer functions now to be found in the
ORCA program package
of Prof. Frank Neese's group (Bonn))
- second quantisation, group theory
Selected Publications
- "Spin-Orbit Coupling in Organic Molecules:
A Semiempirical Configuration Interaction Approach
Toward Triplet State Reactivity"
M. Böckmann, M. Klessinger, and M.C. Zerner
J. Phys. Chem., 100, 10570-10579 (1996)
- "Modellrechnungen zur Stereoselektivität der
Triplett-Photoreaktion von 1,2-Dimethyltrimethylen"
M. Böckmann and M. Klessinger
Angew. Chem. Int. Ed. Engl., 35, 2502-2504 (1996)
( Angew. Chem., 108, 2681-2685 (1996) )
- preparation of x-ray structure for use in MD simulations (-> protein structure):
o invalid N/O/C assignments in ASN/GLN/HIS
o illegal deviations from
Engh/Huber) parameters,
o automated detection of protonation state for basic/acidic residues
o automated addition of H w/ optimised hydrogen bond network
- protein structure solvation:
o validation of crystallographic water molecules
o algorithm for optimised positioning of water molecules
- contact analysis for fast & efficient evaluation of trajectory data
- docking algorithm w/ flexible sidechains/substrate
- homology modeling
Selected Publications
... sorry, but contract research is orthogonal
to scientific publications.
- "Simulations of a G protein-coupled receptor homology model
predict dynamic features and a ligand binding site"
S. Wolff, M. Böckmann, U. Höweler, J. Schlitter,
and K. Gerwert
FEBS Letters, 582, 3335-3342 (2008)
- DFT based Car-Parrinello and Born-Oppenheimer molecular dynamics
- nonadiabatic effects triggered by photoexcitation
- multiscale methods bridging multiple time and length scales
Selected Publications
- "Multiscale modelling of mesoscopic phenomena triggered by quantum
events: light-driven azo-materials and beyond"
M. Böckmann, D. Marx, C. Peter, L. DelleSite, K. Kremer, and N.L. Doltsinis
Phys. Chem. Chem. Phys., 13, 7585-8052 (2011)
- "Unraveling a Chemically Enhanced Photoswitch:
Bridged Azobenzene"
M. Böckmann, N.L. Doltsinis, and D. Marx
Angew. Chem. Int. Ed. Engl., 49, 3382-3384 (2010)
- "Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations
of Azobenzene Photoswitching in Bulk Liquid Environment"
M. Böckmann, N.L. Doltsinis, and D. Marx
J. Phys. Chem. A, 114, 745-754 (2010)
Selected Talks
- "Recent Method&Code Developments:
Bochum Contributions to the official CPMD distribution"
CPMD Developers Meeting 2010, Zürich (Switzerland), December 2010
- "Nonadiabatic MD Simulation of Photoswitchable Materials"
109. Bunsentagung, Bielefeld (Germany), May 2010
- "Nonadiabatic Multiscale Simulation
of Photoswitchable Materials"
VW Status Symposium, Mainz (Germany), September 2009
- "Photoisomerisation of Azobenzene: Novel Mechanistic Insight
from nonadiabatic QM/MM
Molecular Dynamics in the Condensed Phase"
44th Symposium on Theoretical Chemistry, Ramsau (Austria), September 2008
Biochemistry:
- "Biochemical Pathways"
G. Michal, Spektrum Akademischer Verlag, 1999
- "Biochemistry"
D. Voet and J. G. Voet, Wiley & Sons, 2000, 2004
- "The Cell: A Molecular Approach"
G. M. Cooper and R. E. Hausmann, Palgrave Macmillan, 2000,2009
- "Allgemeine u. spezielle Pharmakologie und Toxikologie",
K. Aktories, U. Förstermann, F. B. Hofmann, and K. Starke (eds.), Urban&Fischer / Elsevier, 2002,2006,2009
X-ray Crystallography:
- "Accurate Bond and Angle Parameters for
X-ray Protein Structure Refinement"
R. A. Engh and R. Huber
Act. Cryst., A47, 392-400 (1991)
(not quiet a book, but of outstanding importance!)
Theoretical Chemistry:
- "Modern Quantum Chemistry",
A. Szabo and N.S. Ostlund, McGraw-Hill, 1982.
- "Second Quantized Approach to Quantum Chemistry",
P. R. Surjan, Springer, 1989.
- "Electronic Structure Calculations for Solids and Molecules",
J. Kohanoff, Cambridge, 2006.
- "Elektronenstruktur organischer Moleküle.
Grundbegriffe quantenmechanischer Betrachtungsweisen",
M. Klessinger, Wiley-VCH, 1982, 1997.
- "Aufbau der Moleküle",
F. Engelke, Teubner, 1992.
ab-initio Molecular Dynamics:
- "Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods",
D. Marx and J. Hutter, Cambridge, 2009.
- "Statistical Mechanics: Theory and Molecular Simulation",
M. E. Tuckerman, Oxford, 2010.
- "Numerical Simulation in Molecular Dynamics",
M. Griebel, G. Zumbusch, and S. Knapek, Springer, 2007.
Theoretical Physics:
- "Grundkurs: Theoretische Physik" (Vol. 1 - 8)
Wolfgang Nolting, Springer, 1992, 2010/2011.
- "Computational Physics"
Franz J. Vesely, Kluver Academic/Plenum Publishers, 1993,2000.
Mathematics:
- "Mathematical Methods of Classical Mechanics"
I. Arnold, Springer, 2nd ed. 1989.
- "Dynamical Theory of Crystal Lattices"
M. Born and K. Huang, Oxford (Reprint), 1954, 1988.
- "Group Theory and its Application to Physical Problems"
Morton Hamermesh, Dover (Reprint), 1963, 1989.
- "Tensor Calculus"
J.L. Synge and A. Schild, Dover (Reprint), 1969, 1978.
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