About us
We are a group of diverse people. We are all fascinated by how biology works at the microscopic level. We all use computer simulations to explore the physics involved in
these processes and we are all proud to work together with Professor Warshel to push our boundaries further.
Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces.
N. V. Plotnikov, R. P. Bora, S. Chakrabarty, Z. T. Chu and A. Warshel
Journal of Physical Chemistry B 2013, 117(42), 12807
DOI: 10.1021/jp4020146
On the Nature of the Apparent Free Energy of Inserting Amino Acids into Membrane through the Translocon.
A. Rychkova & A. Warshel
Journal of Physical Chemistry B 2013, 117(44), 13748
DOI: 10.1021/jp406925y
Quantitative exploration of the molecular origin of the activation of GTPase.
R. P. Bora, N. V. Plotnikov, J. Lameira and A. Warshel
Proceedings of the National Academy of Sciences of the USA 2013, 110(51), 20509
DOI: 10.1073/pnas.1319854110
Coarse-grained simulations of the gating current in the voltage-activated Kv1.2 channel.
I. Kim and A. Warshel
Proceedings of the National Academy of Sciences of the USA 2014, 111(6), 2128
DOI: 10.1073/pnas.1324014111
Validating computer simulations of enantioselective catalysis; reproducing the large steric and entropic contributions in Candida Antarctica lipase B
P. Schopf and A. Warshel
Proteins-Structure Function and Bioinformatics 2014, 82(7), 1387
DOI: 10.1002/prot.24506
An effective Coarse-grained model for biological simulations: Recent refinements and validations.
S. Vicatos, A. Rychkova, S. Mukherjee and A. Warshel
Proteins-Structure Function and Bioinformatics 2014, 82(7), 1168
DOI: 10.1002/prot.24482
Computer aided enzyme design and catalytic concepts.
M. P. Frushicheva, M. J. L. Mills, P. Schopf, M. K. Singh, R. B. Prasad and A. Warshel
Current Opinion in Chemical Biology 2014, 21, 56
DOI: 10.1016/j.cbpa.2014.03.022
Modeling gating charge and voltage changes in response to charge separation in membrane proteins.
I. Kim, S. Chakrabarty, P. Brzezinski, and A. Warshel
Proceedings of the National Academy of Sciences of the USA 2014, 111(31), 11353
DOI: 10.1073/pnas.1411573111
Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines.
A. Warshel
Angewandte Chemie International Edition 2014, 53(38), 10020
DOI: 10.1002/anie.201403689
Simulating the Catalytic Effect of a Designed Mononuclear Zinc Metalloenzyme that Catalyzes the Hydrolysis of Phosphate Triesters.
M. K. Singh, Z. T. Chu and A. Warshel
Journal of Physical Chemistry B 2014, 118(42), 12146
DOI: 10.1021/jp507592g
