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Mikolai Fajer

Showing results (1-10 of 14) with videos related to

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The Journal of Chemical Physics|January 19, 2007
Simulated scaling method for localized enhanced sampling and simultaneous "alchemical" free energy simulations: a general method for molecular mechanical, quantum mechanical, and quantum mechanical/molecular mechanical simulationsHongzhi Li, Mikolai Fajer, Wei Yang
The Journal of Physical Chemistry. B|October 8, 2016
The Activation of c-Src Tyrosine Kinase: Conformational Transition Pathway and Free Energy LandscapeMikolai Fajer, Yilin Meng, Benoît Roux
Journal of Chemical Theory and Computation|May 23, 2009
Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic IntegrationMikolai Fajer, Donald Hamelberg, J Andrew McCammon
Methods in Enzymology|October 20, 2015
Full Atom Simulations of Spin Label ConformationsPiotr Fajer, Mikolai Fajer, Michael Zawrotny, et al.
Journal of Chemical Theory and Computation|September 28, 2011
Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting StateIlja V Khavrutskii, Mikolai Fajer, J Andrew McCammon
Journal of Computational Chemistry|May 8, 2009
Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamicsMikolai Fajer, Robert V Swift, J Andrew McCammon
Journal of Chemical Theory and Computation|May 23, 2023
Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug DesignMikolai Fajer, Ken Borrelli, Robert Abel, et al.
Journal of Chemical Information and Modeling|December 16, 2024
Leveraging the Thermodynamics of Protein Conformations in Drug DiscoveryBin W Zhang, Mikolai Fajer, Wei Chen, et al.
Structure (London, England : 1993)|October 20, 2022
Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scatteringOksana Gerlits, Mikolai Fajer, Xiaolin Cheng, et al.
Journal of Chemical Theory and Computation|January 15, 2013
w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped ConformationsMehrnoosh Arrar, Cesar Augusto F de Oliveira, Mikolai Fajer, et al.
Pageof 2

Showing results (1-10 of 14) with videos related to

Sort By:
Pageof 2
The Journal of Chemical Physics|January 19, 2007
Simulated scaling method for localized enhanced sampling and simultaneous "alchemical" free energy simulations: a general method for molecular mechanical, quantum mechanical, and quantum mechanical/molecular mechanical simulationsHongzhi Li, Mikolai Fajer, Wei Yang
The Journal of Physical Chemistry. B|October 8, 2016
The Activation of c-Src Tyrosine Kinase: Conformational Transition Pathway and Free Energy LandscapeMikolai Fajer, Yilin Meng, Benoît Roux
Journal of Chemical Theory and Computation|May 23, 2009
Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic IntegrationMikolai Fajer, Donald Hamelberg, J Andrew McCammon
Methods in Enzymology|October 20, 2015
Full Atom Simulations of Spin Label ConformationsPiotr Fajer, Mikolai Fajer, Michael Zawrotny, et al.
Journal of Chemical Theory and Computation|September 28, 2011
Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting StateIlja V Khavrutskii, Mikolai Fajer, J Andrew McCammon
Journal of Computational Chemistry|May 8, 2009
Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamicsMikolai Fajer, Robert V Swift, J Andrew McCammon
Journal of Chemical Theory and Computation|May 23, 2023
Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug DesignMikolai Fajer, Ken Borrelli, Robert Abel, et al.
Journal of Chemical Information and Modeling|December 16, 2024
Leveraging the Thermodynamics of Protein Conformations in Drug DiscoveryBin W Zhang, Mikolai Fajer, Wei Chen, et al.
Structure (London, England : 1993)|October 20, 2022
Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scatteringOksana Gerlits, Mikolai Fajer, Xiaolin Cheng, et al.
Journal of Chemical Theory and Computation|January 15, 2013
w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped ConformationsMehrnoosh Arrar, Cesar Augusto F de Oliveira, Mikolai Fajer, et al.
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