Harder, Edward D.

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Ross, G. A., Lu, C., Scarabelli, G., Albanese, S. K., Houang, E., Abel, R., Harder, E. D., & Wang, L. (2023) · Communications Chemistry

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 178

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H.-T., Cheng, X., et al. (2024) · The Journal of Physical Chemistry B

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

Cited by 136

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics

Yu, H. S., Gao, C., Lupyan, D., Wu, Y., Kimura, T., Wu, C., Jacobson, L., Harder, E., Abel, R., & Wang, L. (2019) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 39

Reliable and Accurate Prediction of Single-Residue p K a Values through Free Energy Perturbation Calculations

Coskun, D., Chen, W., Clark, A. J., Lu, C., Harder, E. D., Wang, L., Friesner, R. A., & Miller, E. B. (2022) · Journal of Chemical Theory and Computation

Protein Structure and DynamicsAdvanced Chemical Physics Studies

Cited by 28