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Journal of Chemical Theory and Computation|November 18, 2015
Pushing the Limits of a Molecular Mechanics Force Field To Probe Weak CH···π Interactions in ProteinsArghya Barman, Bruce Batiste, Donald HamelbergThe Journal of Chemical Physics|June 17, 2010
Examining the limits of time reweighting and Kramers' rate theory to obtain correct kinetics from accelerated molecular dynamicsYao Xin, Urmi Doshi, Donald HamelbergThe Journal of Chemical Physics|July 23, 2005
Relating kinetic rates and local energetic roughness by accelerated molecular-dynamics simulationsDonald Hamelberg, Tongye Shen, J Andrew McCammonJournal of Chemical Information and Modeling|June 7, 2023
Evolving Mutational Buildup in HIV-1 Protease Shifts Conformational Dynamics to Gain Drug ResistanceMichael Souffrant, Xin-Qiu Yao, Donald HamelbergJournal of the American Chemical Society|February 11, 2005
Phosphorylation effects on cis/trans isomerization and the backbone conformation of serine-proline motifs: accelerated molecular dynamics analysisDonald Hamelberg, Tongye Shen, J Andrew McCammonThe Journal of Chemical Physics|September 13, 2006
Insight into the role of hydration on protein dynamicsDonald Hamelberg, Tongye Shen, J Andrew McCammonRNA (New York, N.Y.)|December 24, 2011
Atomic-level insights into metabolite recognition and specificity of the SAM-II riboswitchUrmi Doshi, Jennifer M Kelley, Donald HamelbergThe Journal of Chemical Physics|July 23, 2004
Accelerated molecular dynamics: a promising and efficient simulation method for biomoleculesDonald Hamelberg, John Mongan, J Andrew McCammonJournal of Chemical Information and Modeling|January 15, 2013
Cyclophilin A inhibition: targeting transition-state-bound enzyme conformations for structure-based drug designMulpuri Nagaraju, Lauren C McGowan, Donald HamelbergThe Journal of Physical Chemistry. B|December 19, 2022
Post-translational Modifications of Cyclophilin D Fine-Tune Its Conformational Dynamics and Activity: Implications for Its Mitochondrial FunctionJacques Kumutima, Xin-Qiu Yao, Donald HamelbergPageof 11