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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
Probing the Gold/Water Interface with Surface-Specific Spectroscopy,
S. M. Piontek, D. Naujoks, T. Tabassum, M. J. DelloStritto, M. Jaugstetter, P. Hosseini, M. Corva, A. Ludwig, K. Tschulik, M. L. Klein, P. B. Petersen, ACS Physical Chemistry Au, January 4 (2023).
https://doi.org/10.1021/acsphyschemau.2c00044
Adaptive insertion of a hydrophobic anchor into a poly (ethylene glycol) host for programmable surface functionalization,
S. Zhang, W. Li, J. Luan, A. Srivastava, V. Carnevale, M. L. Klein, J. Sun, D. Wang, S. P. Teora, S. J. Rijpkema, J. D. Meeldijk, D. A. Wilson, Nature Chemistry, November 21 (2022).
https://doi.org/10.1038/s41557-022-01090-0
Dissolving salt is not equivalent to applying a pressure on water,
C. Zhang, S. Yue, A. Z. Panagiotopoulos, M. L. Klein, X. Wu, Nature Communications 13 (1): 1-6 (2022).
Co-assembly of liposomes, Dendrimersomes, and Polymersomes with amphiphilic Janus dendrimers conjugated to Mono-and Tris-Nitrilotriacetic Acid (NTA, TrisNTA) enhances protein recruitment,
Q. Xiao, N. Rivera-Martinez, C. J. Raab, J. G. Bermudez, M. C. Good, M. L. Klein, V. Percec, Giant 9: 100089 (2022).
Understanding the Dynamics of the Structural States of Cannabinoid Receptors and the Role of Different Modulators,
A. Manandhar, M. H. Haron, M. L. Klein, K. Elokely, Life 12 (12): 2137 (2022).
SPICA Force Field for Proteins and Peptides,
S. Kawamoto, H. Liu, Y. Miyazaki, S. Seo, M. Dixit, R. DeVane, C. MacDermaid, G. Fiorin, M. L. Klein, W. Shinoda, Journal of Chemical Theory and Computation 18 (5): 3204-3217 (2022).
Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols,
R. Wang, Y. Zou, R. C. Remsing, N. O. Ross, M. L. Klein, V. Carnevale, E. Borguet, Journal of Colloid and Interface Science 628 (Pt. A): 943-954 (2022).
Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials,
C. Zhang, F. Tang, M. Chen, J. Xu, L. Zhang, D. Y. Qiu, J. P. Perdew, M. L. Klein, X. Wu, The Journal of Physical Chemistry B 125 (41): 11444-11456 (2021).
Enhanced concanavalin A binding to preorganized mannose nanoarrays in glycodendrimersomes revealed multivalent interactions,
N. Yu. Kostina, D. Söder, T. Haraszti, Q. Xiao, K. Rahimi, B. E. Partridge, M. L. Klein, V. Percec, C. Rodriguez‐Emmenegger, Angewandte Chemie 133 (15): 8433-8441 (2021).
Regulation and drug modulation of a voltage-gated sodium channel: Pivotal role of the S4–S5 linker in activation and slow inactivation,
J. Xiao, V. Bondarenko, Y. Wang, A. Suma, M. Wells, Q. Chen, T. Tillman, Y. Luo, B. W. Yu, W. P. Dailey, R. Eckenhoff, P. Tang, V. Carnevale, M. L. Klein, Y. Xu, Proceedings of the National Academy of Sciences 118 (28): e2102285118 (2021).
S. M. Piontek, D. Naujoks, T. Tabassum, M. J. DelloStritto, M. Jaugstetter, P. Hosseini, M. Corva, A. Ludwig, K. Tschulik, M. L. Klein, P. B. Petersen, ACS Physical Chemistry Au, January 4 (2023).
https://doi.org/10.1021/acsphyschemau.2c00044
Adaptive insertion of a hydrophobic anchor into a poly (ethylene glycol) host for programmable surface functionalization,
S. Zhang, W. Li, J. Luan, A. Srivastava, V. Carnevale, M. L. Klein, J. Sun, D. Wang, S. P. Teora, S. J. Rijpkema, J. D. Meeldijk, D. A. Wilson, Nature Chemistry, November 21 (2022).
https://doi.org/10.1038/s41557-022-01090-0
Dissolving salt is not equivalent to applying a pressure on water,
C. Zhang, S. Yue, A. Z. Panagiotopoulos, M. L. Klein, X. Wu, Nature Communications 13 (1): 1-6 (2022).
Co-assembly of liposomes, Dendrimersomes, and Polymersomes with amphiphilic Janus dendrimers conjugated to Mono-and Tris-Nitrilotriacetic Acid (NTA, TrisNTA) enhances protein recruitment,
Q. Xiao, N. Rivera-Martinez, C. J. Raab, J. G. Bermudez, M. C. Good, M. L. Klein, V. Percec, Giant 9: 100089 (2022).
Understanding the Dynamics of the Structural States of Cannabinoid Receptors and the Role of Different Modulators,
A. Manandhar, M. H. Haron, M. L. Klein, K. Elokely, Life 12 (12): 2137 (2022).
SPICA Force Field for Proteins and Peptides,
S. Kawamoto, H. Liu, Y. Miyazaki, S. Seo, M. Dixit, R. DeVane, C. MacDermaid, G. Fiorin, M. L. Klein, W. Shinoda, Journal of Chemical Theory and Computation 18 (5): 3204-3217 (2022).
Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols,
R. Wang, Y. Zou, R. C. Remsing, N. O. Ross, M. L. Klein, V. Carnevale, E. Borguet, Journal of Colloid and Interface Science 628 (Pt. A): 943-954 (2022).
Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials,
C. Zhang, F. Tang, M. Chen, J. Xu, L. Zhang, D. Y. Qiu, J. P. Perdew, M. L. Klein, X. Wu, The Journal of Physical Chemistry B 125 (41): 11444-11456 (2021).
Enhanced concanavalin A binding to preorganized mannose nanoarrays in glycodendrimersomes revealed multivalent interactions,
N. Yu. Kostina, D. Söder, T. Haraszti, Q. Xiao, K. Rahimi, B. E. Partridge, M. L. Klein, V. Percec, C. Rodriguez‐Emmenegger, Angewandte Chemie 133 (15): 8433-8441 (2021).
Regulation and drug modulation of a voltage-gated sodium channel: Pivotal role of the S4–S5 linker in activation and slow inactivation,
J. Xiao, V. Bondarenko, Y. Wang, A. Suma, M. Wells, Q. Chen, T. Tillman, Y. Luo, B. W. Yu, W. P. Dailey, R. Eckenhoff, P. Tang, V. Carnevale, M. L. Klein, Y. Xu, Proceedings of the National Academy of Sciences 118 (28): e2102285118 (2021).