Donald Hamelberg

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Prof. J. Andrew McCammonUniversity of California, San DiegoVerificeret mail på ucsd.edu
Urmi DoshiSenior Research AssociateVerificeret mail på gsu.edu
Xinqiu (Xin-Qiu, Joe) YaoUniversity of Nebraska - OmahaVerificeret mail på unomaha.edu
W. David WilsonRegents’ ProfessorVerificeret mail på gsu.edu
Giovanni GaddaGeorgia State UniversityVerificeret mail på gsu.edu
Mohamed MominGeorgia State UniversityVerificeret mail på gsu.edu
Cesar de OliveiraSenior Principal Scientist - Schrodinger Inc.Verificeret mail på schrodinger.com
Ritu AnejaProfessor of Cancer Biology, University of Alabama at BirminghamVerificeret mail på uab.edu
Loren Dean WilliamsProfessor of Chemistry and Biochemistry, Georgia TechVerificeret mail på gatech.edu
Binghe WangGeorgia State UniversityVerificeret mail på gsu.edu
Henary MagedChemistry Department, Georgia State UniversityVerificeret mail på gsu.edu
Stephen NeidleEmeritus Professor of Chemical Biology, The UCL School of Pharmacy, University of LondonVerificeret mail på ucl.ac.uk
Stephen B.H. KentProfessor Emeritus of Chemistry, University of ChicagoVerificeret mail på uchicago.edu
Vladimir TorbeevÉcole Supérieure de Biotechnologie de Strasbourg, Université de StrasbourgVerificeret mail på unistra.fr
Bertil HalleLund UniversityVerificeret mail på bpc.lu.se
Mikolai FajerPrincipal Scientist I, Schrodinger Inc.Verificeret mail på schrodinger.com
Rashmi KotharyOttawa Hospital Research InstituteVerificeret mail på ohri.ca
James DR KnightCultivariumVerificeret mail på cultivarium.org
Peter G. WolynesBullard-Welch Foundation Professor of Science, Professor of Chemistry, Professor of PhysicsVerificeret mail på rice.edu
Elsa GarcinA*MIDEX Excellence Chair, Professeur Aix-Marseille Univ; Adjunct Associate Professor UMBCVerificeret mail på umbc.edu

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Donald Hamelberg

Professor of Chemistry, Georgia State University

Verificeret mail på gsu.edu - Startside

Computational Biophysical Chemistry Computational Biophysics Protein dynamics Molecular dynamics Protein Allostery


Titel Sortér efter henvisninger Sortér efter årstal Sortér efter titel	Citeret af Citeret af	År
Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules D Hamelberg, J Mongan, JA McCammon The Journal of chemical physics 120 (24), 11919-11929, 2004	1734	2004
Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method D Hamelberg, JA McCammon Journal of the American Chemical Society 126 (24), 7683-7689, 2004	295	2004
Sampling of slow diffusive conformational transitions with accelerated molecular dynamics D Hamelberg, CAF de Oliveira, JA McCammon The Journal of chemical physics 127 (15), 2007	275	2007
Clicking 1, 2, 4, 5-tetrazine and cyclooctynes with tunable reaction rates W Chen, D Wang, C Dai, D Hamelberg, B Wang Chemical communications 48 (12), 1736-1738, 2012	243	2012
Dynamical network of residue–residue contacts reveals coupled allosteric effects in recognition, catalysis, and mutation U Doshi, MJ Holliday, EZ Eisenmesser, D Hamelberg Proceedings of the National Academy of Sciences 113 (17), 4735-4740, 2016	170	2016
Flexible structure of DNA: ion dependence of minor-groove structure and dynamics D Hamelberg, L McFail-Isom, LD Williams, WD Wilson Journal of the American Chemical Society 122 (43), 10513-10520, 2000	143	2000
A statistical analysis of the precision of reweighting-based simulations T Shen, D Hamelberg The Journal of chemical physics 129 (3), 2008	135	2008
A dry ligand-binding cavity in a solvated protein J Qvist, M Davidovic, D Hamelberg, B Halle Proceedings of the National Academy of Sciences 105 (17), 6296-6301, 2008	126	2008
Phosphorylation effects on cis/trans isomerization and the backbone conformation of serine− proline motifs: accelerated molecular dynamics analysis D Hamelberg, T Shen, JA McCammon Journal of the American Chemical Society 127 (6), 1969-1974, 2005	121	2005
Protein conformational dynamics in the mechanism of HIV-1 protease catalysis VY Torbeev, H Raghuraman, D Hamelberg, M Tonelli, WM Westler, ... Proceedings of the National Academy of Sciences 108 (52), 20982-20987, 2011	119	2011
DNA sequence dependent monomer− dimer binding modulation of asymmetric benzimidazole derivatives FA Tanious, D Hamelberg, C Bailly, A Czarny, DW Boykin, WD Wilson Journal of the American Chemical Society 126 (1), 143-153, 2004	117	2004
Characterization of a novel DNA minor-groove complex B Nguyen, D Hamelberg, C Bailly, P Colson, J Stanek, R Brun, S Neidle, ... Biophysical journal 86 (2), 1028-1041, 2004	114	2004
Fast peptidyl cis− trans isomerization within the flexible gly-rich flaps of HIV-1 protease D Hamelberg, JA McCammon Journal of the American Chemical Society 127 (40), 13778-13779, 2005	113	2005
Influence of the dynamic positions of cations on the structure of the DNA minor groove: sequence-dependent effects D Hamelberg, LD Williams, WD Wilson Journal of the American Chemical Society 123 (32), 7745-7755, 2001	108	2001
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	102	2008
Reoptimization of the AMBER force field parameters for peptide bond (Omega) torsions using accelerated molecular dynamics U Doshi, D Hamelberg The Journal of Physical Chemistry B 113 (52), 16590-16595, 2009	100	2009
Relating kinetic rates and local energetic roughness by accelerated molecular-dynamics simulations D Hamelberg, T Shen, J Andrew McCammon The Journal of chemical physics 122 (24), 2005	94	2005
Strong binding in the DNA minor groove by an aromatic diamidine with a shape that does not match the curvature of the groove B Nguyen, MPH Lee, D Hamelberg, A Joubert, C Bailly, R Brun, S Neidle, ... Journal of the American Chemical Society 124 (46), 13680-13681, 2002	89	2002
Resolving the complex role of enzyme conformational dynamics in catalytic function U Doshi, LC McGowan, ST Ladani, D Hamelberg Proceedings of the National Academy of Sciences 109 (15), 5699-5704, 2012	83	2012
Structural selectivity of aromatic diamidines JB Chaires, J Ren, D Hamelberg, A Kumar, V Pandya, DW Boykin, ... Journal of medicinal chemistry 47 (23), 5729-5742, 2004	77	2004

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