Articles with public access mandates - Donald HamelbergLearn more
Not available anywhere: 9
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
Mandates: US National Institutes of Health
Enhanced molecular dynamics sampling of drug target conformations
IG Rodriguez‐Bussey, U Doshi, D Hamelberg
Biopolymers 105 (1), 35-42, 2016
Mandates: US National Science Foundation
Enzyme-mediated conversion of flavin adenine dinucleotide (FAD) to 8-formyl FAD in formate oxidase results in a modified cofactor with enhanced catalytic properties
JM Robbins, MG Souffrant, D Hamelberg, G Gadda, AS Bommarius
Biochemistry 56 (29), 3800-3807, 2017
Mandates: US National Science Foundation, US Department of Education
Coupled dynamics and entropic contribution to the allosteric mechanism of Pin1
A Barman, D Hamelberg
The journal of physical chemistry B 120 (33), 8405-8415, 2016
Mandates: US National Science Foundation
Importance of Loop L1 Dynamics for Substrate Capture and Catalysis in Pseudomonas aeruginosa d-Arginine Dehydrogenase
D Ouedraogo, M Souffrant, S Vasquez, D Hamelberg, G Gadda
Biochemistry 56 (19), 2477-2487, 2017
Mandates: US National Science Foundation, US Department of Education
Redox-specific allosteric modulation of the conformational dynamics of κB DNA by Pirin in the NF-κB supramolecular complex
C Adeniran, D Hamelberg
Biochemistry 56 (37), 5002-5010, 2017
Mandates: US National Science Foundation, US National Institutes of Health
Solvent-slaved motions in the hydride tunneling reaction catalyzed by human glycolate oxidase
E Romero, ST Ladani, D Hamelberg, G Gadda
ACS Catalysis 6 (3), 2113-2120, 2016
Mandates: US National Science Foundation
Conserved hydration sites in Pin1 reveal a distinctive water recognition motif in proteins
A Barman, C Smitherman, M Souffrant, G Gadda, D Hamelberg
Journal of chemical information and modeling 56 (1), 139-147, 2016
Mandates: US National Science Foundation
Combinatorial coarse-graining of molecular dynamics simulations for detecting relationships between local configurations and overall conformations
KC Ho, D Hamelberg
Journal of Chemical Theory and Computation 14 (11), 6026-6034, 2018
Mandates: US National Science Foundation
Available somewhere: 41
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
Mandates: US National Science Foundation, US Department of Energy, US National …
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
Mandates: Howard Hughes Medical Institute
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
Mandates: US National Institutes of Health
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
Mechanistic insight into the role of transition-state stabilization in cyclophilin A
D Hamelberg, JA McCammon
Journal of the American Chemical Society 131 (1), 147-152, 2009
Mandates: US National Institutes of Health
The role of conserved water molecules in the catalytic domain of protein kinases
JDR Knight, D Hamelberg, JA McCammon, R Kothary
Proteins: Structure, Function, and Bioinformatics 76 (3), 527-535, 2009
Mandates: US National Institutes of Health, Howard Hughes Medical Institute, Canadian …
Coupling accelerated molecular dynamics methods with thermodynamic integration simulations
CAF de Oliveira, D Hamelberg, JA McCammon
Journal of chemical theory and computation 4 (9), 1516-1525, 2008
Mandates: US National Institutes of Health
Elucidating allosteric communications in proteins with difference contact network analysis
XQ Yao, M Momin, D Hamelberg
Journal of chemical information and modeling 58 (7), 1325-1330, 2018
Mandates: US National Science Foundation
Identification of an L-phenylalanine binding site enhancing the cooperative responses of the calcium-sensing receptor to calcium
C Zhang, Y Huang, Y Jiang, N Mulpuri, L Wei, D Hamelberg, EM Brown, ...
Journal of Biological Chemistry 289 (8), 5296-5309, 2014
Mandates: US National Institutes of Health
Molecular cycloencapsulation augments solubility and improves therapeutic index of brominated noscapine in prostate cancer cells
J Madan, B Baruah, M Nagaraju, MO Abdalla, C Yates, T Turner, ...
Molecular pharmaceutics 9 (5), 1470-1480, 2012
Mandates: US National Institutes of Health
Cyclodextrin complexes of reduced bromonoscapine in guar gum microspheres enhance colonic drug delivery
J Madan, SR Gundala, B Baruah, M Nagaraju, C Yates, T Turner, ...
Molecular Pharmaceutics 11 (12), 4339-4349, 2014
Mandates: US National Institutes of Health
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