| Year |
Citation |
Score |
| 2023 |
Fajer M, Borrelli K, Abel R, Wang L. Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design. Journal of Chemical Theory and Computation. PMID 37219932 DOI: 10.1021/acs.jctc.3c00009 |
0.341 |
|
| 2022 |
Gerlits O, Fajer M, Cheng X, Blumenthal DK, Radić Z, Kovalevsky A. Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure (London, England : 1993). 30: 1538-1549.e3. PMID 36265484 DOI: 10.1016/j.str.2022.09.006 |
0.492 |
|
| 2021 |
Blumenthal DK, Cheng X, Fajer M, Ho KY, Rohrer J, Gerlits O, Taylor P, Juneja P, Kovalevsky A, Radić Z. Covalent inhibition of hAChE by organophosphates causes homodimer dissociation through long-range allosteric effects. The Journal of Biological Chemistry. 101007. PMID 34324828 DOI: 10.1016/j.jbc.2021.101007 |
0.448 |
|
| 2016 |
Fajer M, Meng Y, Roux B. The Activation of c-Src Tyrosine Kinase: Conformational Transition Pathway and Free Energy Landscape. The Journal of Physical Chemistry. B. PMID 27715044 DOI: 10.1021/Acs.Jpcb.6B08409 |
0.337 |
|
| 2016 |
Wu D, Fajer MI, Cao L, Cheng X, Yang W. Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways. Methods in Enzymology. 577: 57-74. PMID 27498634 DOI: 10.1016/Bs.Mie.2016.05.012 |
0.628 |
|
| 2015 |
Fajer P, Fajer M, Zawrotny M, Yang W. Full Atom Simulations of Spin Label Conformations. Methods in Enzymology. 563: 623-42. PMID 26478501 DOI: 10.1016/Bs.Mie.2015.07.030 |
0.464 |
|
| 2014 |
Jiang W, Phillips JC, Huang L, Fajer M, Meng Y, Gumbart JC, Luo Y, Schulten K, Roux B. Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD. Computer Physics Communications. 185: 908-916. PMID 24944348 DOI: 10.1016/J.Cpc.2013.12.014 |
0.491 |
|
| 2014 |
Fajer M, Meng Y, Roux B. Simulation of the Conformational Transition Pathway for the Activation of Full-Length C-Src Kinase using the String Method Biophysical Journal. 106: 639a-640a. DOI: 10.1016/J.Bpj.2013.11.3541 |
0.337 |
|
| 2014 |
Jiang W, Phillips J, Huang L, Fajer M, Meng Y, Gumbart JC, luo y, Schulten K, roux b. Generalized Scalable Multiple Copy Algorithms for Biological Molecular Dynamics Simulations in NAMD Biophysical Journal. 106: 412a. DOI: 10.1016/J.Bpj.2013.11.2316 |
0.495 |
|
| 2013 |
Rogers KE, Ortiz-Sánchez JM, Baron R, Fajer M, de Oliveira CA, McCammon JA. On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations. Journal of Chemical Theory and Computation. 9: 46-53. PMID 23316123 DOI: 10.1021/Ct300515N |
0.668 |
|
| 2013 |
Arrar M, de Oliveira CA, Fajer M, Sinko W, McCammon JA. w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations. Journal of Chemical Theory and Computation. 9: 18-23. PMID 23316122 DOI: 10.1021/Ct300896H |
0.641 |
|
| 2012 |
Arrar M, Sinko W, Fajer M, Agusto C, Oliveira Fd, McCammon JA. Fast and Accurate Calculation of Small Molecule Solvation Free Energies using Replica Exchange Accelerated Molecular Dynamics Biophysical Journal. 102: 447a. DOI: 10.1016/J.Bpj.2011.11.2450 |
0.644 |
|
| 2011 |
Fajer M, McCammon JA. Identifying Binding Cooperativity in Protein Kinase a through Community Analysis Biophysical Journal. 100: 533a. DOI: 10.1016/J.Bpj.2010.12.3108 |
0.433 |
|
| 2010 |
Fajer M, Taylor S, McCammon JA. Dynamics of the PKA C-Subunit Major Conformational States Using REXAMD Biophysical Journal. 98: 444a. DOI: 10.1016/J.Bpj.2009.12.2410 |
0.522 |
|
| 2009 |
Fajer M, Swift RV, McCammon JA. Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics. Journal of Computational Chemistry. 30: 1719-25. PMID 19421994 DOI: 10.1002/Jcc.21285 |
0.648 |
|
| 2008 |
Khavrutskii IV, Fajer M, McCammon JA. Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting State. Journal of Chemical Theory and Computation. 4: 1541-1554. PMID 20357907 DOI: 10.1021/Ct800086S |
0.717 |
|
| 2008 |
Fajer M, Hamelberg D, McCammon JA. Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration. Journal of Chemical Theory and Computation. 4: 1565-1569. PMID 19461870 DOI: 10.1021/Ct800250M |
0.63 |
|
| 2007 |
Li H, Fajer M, Yang W. 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. The Journal of Chemical Physics. 126: 024106. PMID 17228942 DOI: 10.1063/1.2424700 |
0.373 |
|
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