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Mikolai Fajer
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Year
Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD
W Jiang, JC Phillips, L Huang, M Fajer, Y Meng, JC Gumbart, Y Luo, ...
Computer physics communications 185 (3), 908-916, 2014
1322014
Simulated scaling method for localized enhanced sampling and simultaneous “alchemical” free energy simulations: A general method for molecular mechanical, quantum mechanical …
H Li, M Fajer, W Yang
The Journal of chemical physics 126 (2), 2007
1022007
Replica-exchange accelerated molecular dynamics (REXAMD) applied to thermodynamic integration
M Fajer, D Hamelberg, JA McCammon
Journal of chemical theory and computation 4 (10), 1565-1569, 2008
1012008
Mapping electron paramagnetic resonance spin label conformations by the simulated scaling method
MI Fajer, H Li, W Yang, PG Fajer
Journal of the American Chemical Society 129 (45), 13840-13846, 2007
512007
The activation of c-Src tyrosine kinase: conformational transition pathway and free energy landscape
M Fajer, Y Meng, B Roux
The Journal of Physical Chemistry B 121 (15), 3352-3363, 2017
502017
w-REXAMD: A Hamiltonian replica exchange approach to improve free energy calculations for systems with kinetically trapped conformations
M Arrar, CAF de Oliveira, M Fajer, W Sinko, JA McCammon
Journal of chemical theory and computation 9 (1), 18-23, 2013
462013
Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics
M Fajer, RV Swift, JA McCammon
Journal of computational chemistry 30 (11), 1719-1725, 2009
422009
On the role of dewetting transitions in host–guest binding free energy calculations
KE Rogers, JM Ortiz-Sánchez, R Baron, M Fajer, CAF de Oliveira, ...
Journal of chemical theory and computation 9 (1), 46-53, 2013
312013
Computational study of non-conductive selectivity filter conformations and C-type inactivation in a voltage-dependent potassium channel
J Li, R Shen, A Rohaim, R Mendoza Uriarte, M Fajer, E Perozo, B Roux
Journal of General Physiology 153 (9), e202112875, 2021
142021
Full atom simulations of spin label conformations
P Fajer, M Fajer, M Zawrotny, W Yang
Methods in enzymology 563, 623-642, 2015
122015
Molecular modeling of spin labels
M Fajer, PG Fajer, KL Sale
ESR spectroscopy in membrane biophysics. Springer, New York, 253-259, 2007
82007
Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering
O Gerlits, M Fajer, X Cheng, DK Blumenthal, Z Radić, A Kovalevsky
Structure 30 (11), 1538-1549. e3, 2022
72022
Covalent inhibition of hAChE by organophosphates causes homodimer dissociation through long-range allosteric effects
DK Blumenthal, X Cheng, M Fajer, KY Ho, J Rohrer, O Gerlits, P Taylor, ...
Journal of Biological Chemistry 297 (3), 2021
72021
Intrinsic free energy of the conformational transition of the KcsA signature peptide from conducting to nonconducting state
IV Khavrutskii, M Fajer, JA McCammon
Journal of chemical theory and computation 4 (9), 1541-1554, 2008
72008
Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design
M Fajer, K Borrelli, R Abel, L Wang
Journal of Chemical Theory and Computation, 2023
42023
Generalized ensemble sampling of enzyme reaction free energy pathways
D Wu, MI Fajer, L Cao, X Cheng, W Yang
Methods in enzymology 577, 57-74, 2016
32016
Simulation of spin label structure and its implication in molecular characterization
P Fajer, M Fajer, M Zawrotny, W Yang
Methods in enzymology 563, 623, 2015
32015
Crystallographic studies of human acetylcholinesterase reactivation by oximes: Towards a neutron structure
O Gerlits, M Fajer, X Cheng, D Blumenthal, P Taylor, Z Radic, ...
The FASEB Journal 30, 1191.1-1191.1, 2016
12016
Generalized Scalable Multiple Copy Algorithms for Biological Molecular Dynamics Simulations in NAMD
W Jiang, J Phillips, L Huang, M Fajer, Y Meng, JC Gumbart, K Schulten
Biophysical Journal 106 (2), 412a, 2014
12014
ROOM-TEMPERATURE CRYSTALLOGRAPHY AND NEUTRON SCATTERING STUDIES OF HUMAN ACETYLCHOLINESTERASE TO INFORM THE DESIGN OF OXIME REACTIVATORS.
O Gerlits, M Fajer, X Cheng, D Blumenthal, P Taylor, Z Radić, ...
Military Medical Science Letters/Vojenské Zdravotnické Listy 87, 2018
2018
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Articles 1–20