Tiwary, Pratyush

From Metadynamics to Dynamics

Tiwary, P., & Parrinello, M. (2013) · Physical Review Letters

Advanced Physical and Chemical Molecular InteractionsTheoretical and Computational Physics

Cited by 494

Machine learning approaches for analyzing and enhancing molecular dynamics simulations

Wang, Y., Lamim Ribeiro, J. M., & Tiwary, P. (2020) · Current Opinion in Structural Biology

Protein Structure and DynamicsComputational Drug Discovery Methods

Cited by 303

Spectral gap optimization of order parameters for sampling complex molecular systems

Tiwary, P., & Berne, B. J. (2016) · Proceedings of the National Academy of Sciences

Advanced Physical and Chemical Molecular InteractionsProtein Structure and Dynamics

Cited by 259

Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention

Smith, Z., Strobel, M., Vani, B. P., & Tiwary, P. (2024) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Bioinformatics

Cited by 47

Empowering AlphaFold2 for protein conformation selective drug discovery with AlphaFold2-RAVE

Gu, X., Aranganathan, A., & Tiwary, P. (2024) · eLife

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 33