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Items: 15

1.

Improving the accuracy of Møller-Plesset perturbation theory with neural networks.

McGibbon RT, Taube AG, Donchev AG, Siva K, Hernández F, Hargus C, Law KH, Klepeis JL, Shaw DE.

J Chem Phys. 2017 Oct 28;147(16):161725. doi: 10.1063/1.4986081.

PMID:
29096510
2.

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.

Eastman P, Swails J, Chodera JD, McGibbon RT, Zhao Y, Beauchamp KA, Wang LP, Simmonett AC, Harrigan MP, Stern CD, Wiewiora RP, Brooks BR, Pande VS.

PLoS Comput Biol. 2017 Jul 26;13(7):e1005659. doi: 10.1371/journal.pcbi.1005659. eCollection 2017 Jul.

3.

Identification of simple reaction coordinates from complex dynamics.

McGibbon RT, Husic BE, Pande VS.

J Chem Phys. 2017 Jan 28;146(4):044109. doi: 10.1063/1.4974306.

4.

MSMBuilder: Statistical Models for Biomolecular Dynamics.

Harrigan MP, Sultan MM, Hernández CX, Husic BE, Eastman P, Schwantes CR, Beauchamp KA, McGibbon RT, Pande VS.

Biophys J. 2017 Jan 10;112(1):10-15. doi: 10.1016/j.bpj.2016.10.042.

5.

Optimized parameter selection reveals trends in Markov state models for protein folding.

Husic BE, McGibbon RT, Sultan MM, Pande VS.

J Chem Phys. 2016 Nov 21;145(19):194103.

6.

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways.

Wang LP, McGibbon RT, Pande VS, Martinez TJ.

J Chem Theory Comput. 2016 Feb 9;12(2):638-49. doi: 10.1021/acs.jctc.5b00830. Epub 2016 Jan 19.

PMID:
26683346
7.

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories.

McGibbon RT, Beauchamp KA, Harrigan MP, Klein C, Swails JM, Hernández CX, Schwantes CR, Wang LP, Lane TJ, Pande VS.

Biophys J. 2015 Oct 20;109(8):1528-32. doi: 10.1016/j.bpj.2015.08.015.

8.

Efficient maximum likelihood parameterization of continuous-time Markov processes.

McGibbon RT, Pande VS.

J Chem Phys. 2015 Jul 21;143(3):034109. doi: 10.1063/1.4926516.

9.

Variational cross-validation of slow dynamical modes in molecular kinetics.

McGibbon RT, Pande VS.

J Chem Phys. 2015 Mar 28;142(12):124105. doi: 10.1063/1.4916292.

10.

Perspective: Markov models for long-timescale biomolecular dynamics.

Schwantes CR, McGibbon RT, Pande VS.

J Chem Phys. 2014 Sep 7;141(9):090901. doi: 10.1063/1.4895044.

11.

Statistical model selection for Markov models of biomolecular dynamics.

McGibbon RT, Schwantes CR, Pande VS.

J Phys Chem B. 2014 Jun 19;118(24):6475-81. doi: 10.1021/jp411822r. Epub 2014 Apr 25.

PMID:
24738580
12.

Learning Kinetic Distance Metrics for Markov State Models of Protein Conformational Dynamics.

McGibbon RT, Pande VS.

J Chem Theory Comput. 2013 Jul 9;9(7):2900-6. doi: 10.1021/ct400132h. Epub 2013 Jun 6.

PMID:
26583974
13.

Electrocatalytic carbon dioxide activation: the rate-determining step of pyridinium-catalyzed CO2 reduction.

Morris AJ, McGibbon RT, Bocarsly AB.

ChemSusChem. 2011 Feb 18;4(2):191-6. doi: 10.1002/cssc.201000379.

PMID:
21328550
14.

On the Passing of the Anatomy Act: II.

McGibbon RT.

Can Med Assoc J. 1925 May;15(5):543-4. No abstract available.

15.

The Passing of the Anatomy Act.

McGibbon RT.

Can Med Assoc J. 1925 Feb;15(2):208-13. No abstract available.

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