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Michael L. Klein, FRSDean, College of Science and Technology
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Research Interests
Our group applies principles from quantum mechanics and statistical thermodynamics to model molecular phenomena with computer simulations.
We use or adapt existing software to perform ab initio electronic structure calculations, all-atom and coarse grained classical molecular dynamics and Car-Parrinello and Born-Oppenheimer ab initio molecular dynamics simulations.
We also develop new techniques and program code for new hardware like GPGPUs and multi-core CPUs and specific complex problems, for example to enhance sampling of rare events, and develop parameters for realistic coarse grain modeling of meso-scale biophysical applications.
Our simulations help interpret experimental results and gain understanding from a microscopic perspective. Thus we are collaborating with researchers from several multi-disciplinary research efforts.
We use or adapt existing software to perform ab initio electronic structure calculations, all-atom and coarse grained classical molecular dynamics and Car-Parrinello and Born-Oppenheimer ab initio molecular dynamics simulations.
We also develop new techniques and program code for new hardware like GPGPUs and multi-core CPUs and specific complex problems, for example to enhance sampling of rare events, and develop parameters for realistic coarse grain modeling of meso-scale biophysical applications.
Our simulations help interpret experimental results and gain understanding from a microscopic perspective. Thus we are collaborating with researchers from several multi-disciplinary research efforts.
Key Publications
Michael L. Klein, Wataru Shinoda, Large-scale molecular dynamics simulations of self-assembling systems, Science 321 (5890), 798-800 (2008).
Robert R. Johnson, A. T. Charlie Johnson, Michael L. Klein, Probing the structure of DNA-carbon nanotube hybrids with molecular dynamics, Nano Letters 8 (1), 69-75 (2008).
Steve O. Nielsen, Carlos F. Lopez, Goundla Srinivas, Michael L. Klein, Coarse grain models and the computer simulation of soft materials, Journal of Physics: Condensed Matter 16 (15), R481 (2004).
Goundla Srinivas, Dennis E. Discher, Michael L. Klein, Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics, Nature Materials 3 (9), 638-644 (2004).
John C. Shelley, Mee Y. Shelley, Robert C. Reeder, Sanjoy Bandyopadhyay, Michael L. Klein, A coarse grain model for phospholipid simulations, The Journal of Physical Chemistry B 105 (19), 4464-4470 (2001).
A. Marco Saitta, Paul D. Soper, E. Wasserman, Michael L. Klein, Influence of a knot on the strength of a polymer strand, Nature 399 (6731), 46-48 (1999).
Glenn J. Martyna, Mark E. Tuckerman, Douglas J. Tobias, Michael L. Klein, Explicit reversible integrators for extended systems dynamics, Molecular Physics 87 (5), 1117-1157 (1996).
Glenn J. Martyna, Douglas J. Tobias, Michael L Klein, The Journal of Chemical Physics 101 (5), 4177-4189 (1994).
Glenn J. Martyna, Michael L. Klein, Mark Tuckerman, Nosé–Hoover chains: the canonical ensemble via continuous dynamics, The Journal of Chemical Physics 97 (4), 2635-2643 (1992).
Michiel Sprik, Michael L. Klein, A polarizable model for water using distributed charge sites, The Journal of Chemical Physics 89 (12), 7556-7560 (1983).
Shuichi Nosé, M. L. Klein, Constant pressure molecular dynamics for molecular systems, Molecular Physics 50 (5), 1055-1076 (1983).
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein, Comparison of simple potential functions for simulating liquid water, The Journal of Chemical Physics 79 (2), 926-935 (1983).
Robert R. Johnson, A. T. Charlie Johnson, Michael L. Klein, Probing the structure of DNA-carbon nanotube hybrids with molecular dynamics, Nano Letters 8 (1), 69-75 (2008).
Steve O. Nielsen, Carlos F. Lopez, Goundla Srinivas, Michael L. Klein, Coarse grain models and the computer simulation of soft materials, Journal of Physics: Condensed Matter 16 (15), R481 (2004).
Goundla Srinivas, Dennis E. Discher, Michael L. Klein, Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics, Nature Materials 3 (9), 638-644 (2004).
John C. Shelley, Mee Y. Shelley, Robert C. Reeder, Sanjoy Bandyopadhyay, Michael L. Klein, A coarse grain model for phospholipid simulations, The Journal of Physical Chemistry B 105 (19), 4464-4470 (2001).
A. Marco Saitta, Paul D. Soper, E. Wasserman, Michael L. Klein, Influence of a knot on the strength of a polymer strand, Nature 399 (6731), 46-48 (1999).
Glenn J. Martyna, Mark E. Tuckerman, Douglas J. Tobias, Michael L. Klein, Explicit reversible integrators for extended systems dynamics, Molecular Physics 87 (5), 1117-1157 (1996).
Glenn J. Martyna, Douglas J. Tobias, Michael L Klein, The Journal of Chemical Physics 101 (5), 4177-4189 (1994).
Glenn J. Martyna, Michael L. Klein, Mark Tuckerman, Nosé–Hoover chains: the canonical ensemble via continuous dynamics, The Journal of Chemical Physics 97 (4), 2635-2643 (1992).
Michiel Sprik, Michael L. Klein, A polarizable model for water using distributed charge sites, The Journal of Chemical Physics 89 (12), 7556-7560 (1983).
Shuichi Nosé, M. L. Klein, Constant pressure molecular dynamics for molecular systems, Molecular Physics 50 (5), 1055-1076 (1983).
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein, Comparison of simple potential functions for simulating liquid water, The Journal of Chemical Physics 79 (2), 926-935 (1983).