Michael R. Shirts

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David MobleyProfessor, University of California, IrvineAdresse e-mail validée de uci.edu
Vijay PandeAndreessen Horowitz, Stanford UniversityAdresse e-mail validée de stanford.edu
John D. ChoderaMemorial Sloan-Kettering Cancer CenterAdresse e-mail validée de mskcc.org
Michael K GilsonUniversity of California San DiegoAdresse e-mail validée de health.ucsd.edu
Christopher D. SnowProfessor of Chemical and Biological Engineering, Colorado State UniversityAdresse e-mail validée de colostate.edu
Peter KassonProfessor, Georgia Tech and University of Virginia and Wallenberg Academy Fellow, Uppsala UniversityAdresse e-mail validée de gatech.edu
Lee-Ping WangDepartment of Chemistry, UC DavisAdresse e-mail validée de ucdavis.edu
Roland SchulzIntelAdresse e-mail validée de rschulz.eu
Per LarssonAssociate Professor, Uppsala UniversityAdresse e-mail validée de farmaci.uu.se
David van der SpoelProfessor of Biology, Uppsala UniversityAdresse e-mail validée de xray.bmc.uu.se
Pär BjelkmarAdresse e-mail validée de inera.se
Erik LindahlProfessor of Biophysics, Stockholm University & KTH, Science for Life LaboratoryAdresse e-mail validée de dbb.su.se
Szilárd PállResearcher, PDC KTH Royal Institute of TechnologyAdresse e-mail validée de kth.se
Berk HessKTH Royal Institute of Technology, Stockholm, Sweden; Science for Life Laboratory, Stockholm, SwedenAdresse e-mail validée de scilifelab.se
Rossen ApostolovResearcher, KTH Royal Institute of TechnologyAdresse e-mail validée de kth.se
Bojan ZagrovicAdresse e-mail validée de univie.ac.at
Caitlin C. BannanOpenEye ScientificAdresse e-mail validée de eyesopen.com
Andrea RizziUniversita and INFN PisaAdresse e-mail validée de unipi.it
Simon BoothroydGenesis TherapeuticsAdresse e-mail validée de genesistherapeutics.ai
Kyle A. BeauchampStanford, Tempus,Adresse e-mail validée de tempus.com

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Michael R. Shirts

Autres nomsMichael Shirts

Professor of Chemical and Biological Engineering, University of Colorado Boulder

Adresse e-mail validée de colorado.edu - Page d'accueil

Computational Chemistry Computational Biology Chemical Engineering Biophysics


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
GROMACS 4.5: A high-throughput and highly parallel open source molecular simulation toolkit S Pronk, S Páll, R Schulz, P Larsson, P Bjelkmar, R Apostolov, MR Shirts, ... Bioinformatics, 2013	7606	2013
Statistically optimal analysis of samples from multiple equilibrium states MR Shirts, JD Chodera The Journal of chemical physics 129, 124105, 2008	1910	2008
Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins MR Shirts, JW Pitera, WC Swope, VS Pande The Journal of chemical physics 119 (11), 5740-5761, 2003	771	2003
Screen savers of the world unite! M Shirts, VS Pande Science 290 (5498), 1903-1904, 2000	736	2000
OpenMM 4: a reusable, extensible, hardware independent library for high performance molecular simulation P Eastman, MS Friedrichs, JD Chodera, RJ Radmer, CM Bruns, JP Ku, ... Journal of chemical theory and computation 9 (1), 461-469, 2012	723	2012
Alchemical free energy methods for drug discovery: progress and challenges JD Chodera, DL Mobley, MR Shirts, RW Dixon, K Branson, VS Pande Current opinion in structural biology 21 (2), 150-160, 2011	634	2011
Equilibrium Free Energies from Nonequilibrium Measurements<? format?> Using Maximum-Likelihood Methods MR Shirts, E Bair, G Hooker, VS Pande Physical review letters 91 (14), 140601, 2003	563	2003
Guidelines for the analysis of free energy calculations PV Klimovich, MR Shirts, DL Mobley Journal of computer-aided molecular design 29 (5), 397-411, 2015	522	2015
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models MR Shirts, VS Pande The Journal of chemical physics 122, 134508, 2005	498	2005
Atomistic protein folding simulations on the submillisecond time scale using worldwide distributed computing VS Pande, I Baker, J Chapman, SP Elmer, S Khaliq, SM Larson, YM Rhee, ... Biopolymers: Original Research on Biomolecules 68 (1), 91-109, 2003	486	2003
Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration MR Shirts, VS Pande The Journal of chemical physics 122 (14), 144107-144107-16, 2005	443	2005
Folding@ Home and Genome@ Home: Using distributed computing to tackle previously intractable problems in computational biology SM Larson, CD Snow, M Shirts, VS Pande arXiv preprint arXiv:0901.0866, 2009	435	2009
Effects of temperature control algorithms on transport properties and kinetics in molecular dynamics simulations JE Basconi, MR Shirts Journal of chemical theory and computation 9 (7), 2887-2899, 2013	423	2013
Simulation of folding of a small alpha-helical protein in atomistic detail using worldwide-distributed computing B Zagrovic, CD Snow, MR Shirts, VS Pande Journal of molecular biology 323 (5), 927-937, 2002	392	2002
Small molecule hydration free energies in explicit solvent: an extensive test of fixed-charge atomistic simulations DL Mobley, CI Bayly, MD Cooper, MR Shirts, KA Dill Journal of chemical theory and computation 5 (2), 350-358, 2009	391	2009
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset MR Shirts, C Klein, JM Swails, J Yin, MK Gilson, DL Mobley, DA Case, ... Journal of Computer-Aided Molecular Design 31 (1), 147-161, 2017	275	2017
Alchemical free energy calculations: Ready for prime time? MR Shirts, DL Mobley, JD Chodera Annual Reports in Computational Chemistry 3, 41-59, 2007	267	2007
Enhanced sampling methods for molecular dynamics simulations J Hénin, T Lelièvre, MR Shirts, O Valsson, L Delemotte arXiv preprint arXiv:2202.04164, 2022	246	2022
Accurate and efficient corrections for missing dispersion interactions in molecular simulations MR Shirts, DL Mobley, JD Chodera, VS Pande The journal of physical chemistry B 111 (45), 13052-13063, 2007	241	2007
Direct calculation of the binding free energies of FKBP ligands H Fujitani, Y Tanida, M Ito, G Jayachandran, CD Snow, MR Shirts, ... The Journal of chemical physics 123, 084108, 2005	237	2005

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