Fajer M - Search Results

1

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

Blumenthal DK, Cheng X, Fajer M, Ho KY, Rohrer J, Gerlits O, Taylor P, Juneja P, Kovalevsky A, Radić Z. Blumenthal DK, et al. Among authors: fajer m. J Biol Chem. 2021 Sep;297(3):101007. doi: 10.1016/j.jbc.2021.101007. Epub 2021 Jul 27. J Biol Chem. 2021. PMID: 34324828 Free PMC article.

2

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

Gerlits O, Fajer M, Cheng X, Blumenthal DK, Radić Z, Kovalevsky A. Gerlits O, et al. Among authors: fajer m. Structure. 2022 Nov 3;30(11):1538-1549.e3. doi: 10.1016/j.str.2022.09.006. Epub 2022 Oct 19. Structure. 2022. PMID: 36265484 Free PMC article.

3

Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways.

Wu D, Fajer MI, Cao L, Cheng X, Yang W. Wu D, et al. Among authors: fajer mi. Methods Enzymol. 2016;577:57-74. doi: 10.1016/bs.mie.2016.05.012. Epub 2016 Jun 23. Methods Enzymol. 2016. PMID: 27498634 Free PMC article. Review.

4

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

Fajer M, Swift RV, McCammon JA. Fajer M, et al. J Comput Chem. 2009 Aug;30(11):1719-25. doi: 10.1002/jcc.21285. J Comput Chem. 2009. PMID: 19421994 Free PMC article.

5

Full Atom Simulations of Spin Label Conformations.

Fajer P, Fajer M, Zawrotny M, Yang W. Fajer P, et al. Among authors: fajer m. Methods Enzymol. 2015;563:623-42. doi: 10.1016/bs.mie.2015.07.030. Epub 2015 Sep 11. Methods Enzymol. 2015. PMID: 26478501 Free PMC article.

6

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.

Li H, Fajer M, Yang W. Li H, et al. Among authors: fajer m. J Chem Phys. 2007 Jan 14;126(2):024106. doi: 10.1063/1.2424700. J Chem Phys. 2007. PMID: 17228942

7

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

Fajer MI, Li H, Yang W, Fajer PG. Fajer MI, et al. J Am Chem Soc. 2007 Nov 14;129(45):13840-6. doi: 10.1021/ja071404v. Epub 2007 Oct 19. J Am Chem Soc. 2007. PMID: 17948993

8

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

Fajer M, Meng Y, Roux B. Fajer M, et al. J Phys Chem B. 2017 Apr 20;121(15):3352-3363. doi: 10.1021/acs.jpcb.6b08409. Epub 2016 Oct 28. J Phys Chem B. 2017. PMID: 27715044 Free PMC article.

9

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

Fajer M, Hamelberg D, McCammon JA. Fajer M, et al. J Chem Theory Comput. 2008 Oct 14;4(10):1565-1569. doi: 10.1021/ct800250m. Epub 2008 Sep 3. J Chem Theory Comput. 2008. PMID: 19461870 Free PMC article.

10

w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations.

Arrar M, de Oliveira CA, Fajer M, Sinko W, McCammon JA. Arrar M, et al. Among authors: fajer m. J Chem Theory Comput. 2013 Jan 8;9(1):18-23. doi: 10.1021/ct300896h. Epub 2012 Dec 3. J Chem Theory Comput. 2013. PMID: 23316122 Free PMC article.

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