Friesner, Richard A.

Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., et al. (2004) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 10,057

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Wang, L., Wu, Y., Deng, Y., Kim, B., Pierce, L., Krilov, G., Lupyan, D., Robinson, S., Dahlgren, M. K., Greenwood, J., et al. (2015) · Journal of the American Chemical Society

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 1,313

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding

Miller, E. B., Murphy, R. B., Sindhikara, D., Borrelli, K. W., Grisewood, M. J., Ranalli, F., Dixon, S. L., Jerome, S., Boyles, N. A., Day, T., et al. (2021) · Journal of Chemical Theory and Computation

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 210

The Redfield Equation in Condensed‐Phase Quantum Dynamics

Pollard, W. T., Felts, A. K., & Friesner, R. A. (1996) · Advances in Chemical Physics

Spectroscopy and Quantum Chemical StudiesQuantum Mechanics and Applications

Cited by 141

A critical review of validation, blind testing, and real-world use of alchemical protein-ligand binding free energy calculations

Abel, R., Wang, L., Mobley, D. L., & Friesner, R. A. (2017) · Current Topics in Medicinal Chemistry

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 101

Free energy perturbation calculation of relative binding free energy between broadly neutralizing antibodies and the gp120 glycoprotein of HIV-1

Clark, A. J., Gindin, T., Zhang, B., Wang, L., Abel, R., Murret, C. S., Xu, F., Bao, A., Lu, N. J., Zhou, T., et al. (2017) · Journal of Molecular Biology

Protein Structure and DynamicsComputational Drug Discovery Methods

Cited by 96

Relative binding affinity prediction of charge-changing sequence mutations with FEP in protein-protein interfaces

Clark, A. J., Negron, C., Hauser, K., Sun, M., Wang, L., Abel, R., & Friesner, R. A. (2019) · Journal of Molecular Biology

Protein Structure and DynamicsComputational Drug Discovery Methods

Cited by 91

WScore: a flexible and accurate treatment of explicit water molecules in ligand-receptor docking.

Murphy, R. B., Repasky, M. P., Greenwood, J. R., Tubert-Brohman, I., Jerome, S., Annabhimoju, R., Boyles, N. A., Schmitz, C. D., Abel, R., Farid, R., et al. (2016) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 89

Free energy perturbation calculations of the thermodynamics of protein side-chain mutations

Steinbrecher, T., Abel, R., Clark, A., & Friesner, R. (2017) · Journal of Molecular Biology

Protein Structure and Dynamicsthermodynamics and calorimetric analyses

Cited by 46

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Xu, T., Zhu, K., Beautrait, A., Vendome, J., Borrelli, K., Abel, R., Friesner, R., & Miller, E. (2022) · Journal of Chemical Theory and Computation

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 45

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Xu, T., Zhu, K., Beautrait, A., Vendome, J., Borrelli, K. W., Abel, R., Friesner, R. A., & Miller, E. B. (2022) · Journal of Chemical Theory and Computation

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 45

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

Free energy perturbation calculations of mutation effects on SARS-CoV-2 RBD::ACE2 binding affinity

Sergeeva, A. P., Katsamba, P. S., Liao, J., Sampson, J. M., Bahna, F., Mannepalli, S., Morano, N. C., Shapiro, L., Friesner, R. A., & Honig, B. (2023) · Journal of Molecular Biology

SARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics

Cited by 27

Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations

Sampson, J. M., Cannon, D. A., Duan, J., Epstein, J. C. K., Sergeeva, A. P., Katsamba, P. S., Mannepalli, S. M., Bahna, F. A., Adihou, H., Guéret, S. M., et al. (2024) · Journal of Molecular Biology

Protein Structure and DynamicsComputational Drug Discovery Methods

Cited by 24