Beuming, Thijs

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

Improved Docking of Polypeptides with Glide

Tubert-Brohman, I., Sherman, W., Repasky, M., & Beuming, T. (2013) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 1,308

The binding sites for cocaine and dopamine in the dopamine transporter overlap

Beuming, T., Kniazeff, J., Bergmann, M. L., Shi, L., Gracia, L., Raniszewska, K., Newman, A. H., Javitch, J. A., Weinstein, H., Gether, U., et al. (2008) · Nature Neuroscience

Neurotransmitter Receptor Influence on BehaviorReceptor Mechanisms and Signaling

Cited by 354

Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures

Díaz-Rovira, A. M., Martín, H., Beuming, T., Díaz, L., Guallar, V., & Ray, S. S. (2022) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 95

Are Deep Learning Structural Models Sufficiently Accurate for Free Energy Calculations? Application of FEP+ to AlphaFold2 Predicted Structures

Beuming, T., Martín, H., Díaz-Rovira, A. M., Díaz, L., Guallar, V., & Ray, S. S. (2022) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 61

Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures

Beuming, T., Martín, H., Díaz-Rovira, A. M., Díaz, L., Guallar, V., & Ray, S. S. (2022) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 61