Ojha, Anupam

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

Ahn, S.-H., Ojha, A., Amaro, R., & McCammon, J. (2021) · Journal of Chemical Theory and Computation

Advanced Physical and Chemical Molecular InteractionsProtein Structure and Dynamics

Cited by 40

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamics and kinetics sampling

Ahn, S.-H., Ojha, A., Amaro, R., & McCammon, J. (2021) · Journal of Chemical Theory and Computation

Advanced Physical and Chemical Molecular InteractionsProtein Structure and Dynamics

Cited by 40

QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations

Ojha, A. A., Votapka, L. W., & Amaro, R. E. (2023) · Chemical Science

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 19

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamics and kinetics sampling

Ahn, S.-H., Ojha, A., Amaro, R., & McCammon, J. (2021)

Advanced Physical and Chemical Molecular InteractionsProtein Structure and Dynamics

Cited by 1