M. Fajer

发表

Accelerating Conformational Sampling in Free Energy Calculations

M. Fajer, 2011 .

APPENDIX 1 MOLECULAR MODELING OF SPIN LABELS

P. Fajer, K. Sale, M. Fajer, 2007 .

Simulation of spin label structure and its implication in molecular characterization

P. Fajer, M. Fajer, Wei Yang, 2016 .

Covalent inhibition of hAChE by organophosphates causes homodimer dissociation through long-range allosteric effects

D. Blumenthal, P. Taylor, A. Kovalevsky, 2021, The Journal of biological chemistry.

Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.

A. Kovalevsky, Z. Radić, O. Gerlits, 2022, Structure.

Occupational exposure to 1,6-hexamethylene diisocyanate-based polyisocyanates in the state of Oregon, 1980-1990.

K. McCarthy, M. Fajer, J. van Raalte, 1992, American Industrial Hygiene Association journal.

Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting State.

J. Mccammon, I. Khavrutskii, M. Fajer, 2008, Journal of chemical theory and computation.

Full Atom Simulations of Spin Label Conformations.

Wei Yang, Mikolai Fajer, P. Fajer, 2015, Methods in enzymology.

On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations

César Augusto F. de Oliveira, J. Andrew McCammon, Riccardo Baron, 2012, Journal of chemical theory and computation.

Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design.

K. Borrelli, Robert Abel, Lingle Wang, 2023, Journal of chemical theory and computation.

The Activation of c-Src Tyrosine Kinase: Conformational Transition Pathway and Free Energy Landscape.

B. Roux, Yilin Meng, M. Fajer, 2017, The journal of physical chemistry. B.

Computational study of non-conductive selectivity filter conformations and C-type inactivation in a voltage-dependent potassium channel

B. Roux, R. Shen, E. Perozo, 2021, The Journal of general physiology.

Mapping electron paramagnetic resonance spin label conformations by the simulated scaling method.

P. Fajer, Hongzhi Li, M. Fajer, 2007, Journal of the American Chemical Society.

Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD

Lei Huang, Klaus Schulten, Wei Jiang, 2014, Comput. Phys. Commun..

Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways.

D Wu, M I Fajer, L Cao, 2016, Methods in enzymology.

Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration

J. Andrew McCammon, Donald Hamelberg, Mikolai Fajer, 2008, Journal of chemical theory and computation.

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 simulations.

Wei Yang, Hongzhi Li, M. Fajer, 2007, The Journal of chemical physics.

Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics

Robert V. Swift, James Andrew McCammon, Mikolai Fajer, 2009, J. Comput. Chem..