Chong, Lillian T.

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

Kollman, P. A., Massova, I., Reyes, C., Kuhn, B., Huo, S., Chong, L., Lee, M., Lee, T., Duan, Y., Wang, W., et al. (2000) · Accounts of Chemical Research

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

Cited by 4,978

WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications

Russo, J. D., Zhang, S., Leung, J. M. G., Bogetti, A. T., Thompson, J. P., DeGrave, A. J., Torrillo, P. A., Pratt, A. J., Wong, K. F., Xia, J., et al. (2021) · Journal of Chemical Theory and Computation

Advanced Physical and Chemical Molecular InteractionsProtein Structure and Dynamics

Cited by 93

WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications

Russo, J. D., Zhang, S., Leung, J. M. G., Bogetti, A. T., Thompson, J. P., DeGrave, A. J., Torrillo, P. A., Pratt, A. J., Wong, K. F., Xia, J., et al. (2022) · Journal of Chemical Theory and Computation

Advanced Physical and Chemical Molecular InteractionsProtein Structure and Dynamics

Cited by 93

Protein–protein binding pathways and calculations of rate constants using fully-continuous, explicit-solvent simulations

Saglam, A. S., & Chong, L. T. (2019) · Chemical Science

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

Cited by 90

The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations

DeGrave, A. J., Bogetti, A. T., & Chong, L. T. (2018) · The Journal of Chemical Physics

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

Cited by 20