Wang, Lingle

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

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

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

Improving the Accuracy of Protein Thermostability Predictions for Single Point Mutations

Duan, J., Lupyan, D., & Wang, L. (2020) · Biophysical Journal

Protein Structure and Dynamicsthermodynamics and calorimetric analyses

Cited by 63

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

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

Quantitatively accounting for protein reorganization in computer-aided drug design

Fajer, M., Borrelli, K., Abel, R., & Wang, L. (2023) · Journal of Chemical Theory and Computation

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 18