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Biochemistry|April 27, 2017
Importance of Loop L1 Dynamics for Substrate Capture and Catalysis in Pseudomonas aeruginosa d-Arginine DehydrogenaseDaniel Ouedraogo, Michael Souffrant, Sheena Vasquez, et al.The Journal of Chemical Physics|October 24, 2007
Sampling of slow diffusive conformational transitions with accelerated molecular dynamicsDonald Hamelberg, César Augusto F de Oliveira, J Andrew McCammonThe Journal of Physical Chemistry. B|November 10, 2006
On the application of accelerated molecular dynamics to liquid water simulationsCésar Augusto F de Oliveira, Donald Hamelberg, J Andrew McCammonMedicinal Research Reviews|September 15, 2022
Computational benchmarking of putative KIFC1 inhibitorsNivya Sharma, Dani Setiawan, Donald Hamelberg, et al.Journal of Chemical Theory and Computation|May 23, 2009
Coupling Accelerated Molecular Dynamics Methods with Thermodynamic Integration SimulationsCésar Augusto F de Oliveira, Donald Hamelberg, J Andrew McCammonThe Journal of Chemical Physics|November 13, 2007
Estimating kinetic rates from accelerated molecular dynamics simulations: alanine dipeptide in explicit solvent as a case studyCésar Augusto F de Oliveira, Donald Hamelberg, J Andrew McCammonChemical Communications (Cambridge, England)|December 14, 2011
Clicking 1,2,4,5-tetrazine and cyclooctynes with tunable reaction ratesWeixuan Chen, Danzhu Wang, Chaofeng Dai, et al.Proteins|May 9, 2009
The role of conserved water molecules in the catalytic domain of protein kinasesJames D R Knight, Donald Hamelberg, J Andrew McCammon, et al.Biochemistry|December 13, 2025
Mechanistic and Molecular Dynamics Studies Reveal that Increased Loop 3 Mobility Alters Substrate Capture in an NADH:Quinone OxidoreductaseBenjamin D Dratch, Daniel Ouedraogo, Jacob Ball, et al.Biochemistry|January 5, 2005
Role for the alpha-helix in aberrant protein aggregationRani Kunjithapatham, Fabiana Y Oliva, Urmi Doshi, et al.Pageof 11