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Journal of Chemical Information and Modeling|October 4, 2025
A Multiscale Simulation Approach to Compute Protein-Ligand Association Rate Constants by Combining Brownian Dynamics and Molecular DynamicsAbraham Muñiz-Chicharro, Gaurav K Ganotra, Rebecca C Wade
Protein Science : a Publication of the Protein Society|April 22, 2026
Detection of gas bubbles and local voids in molecular simulations using burbujaAbraham Muñiz-Chicharro, Lane W Votapka, Rommie E Amaro
Journal of Chemical Theory and Computation|November 5, 2021
Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics SimulationsS Kashif Sadiq, Abraham Muñiz Chicharro, Patrick Friedrich, et al.
Molecular Informatics|October 13, 2023
A community effort in SARS-CoV-2 drug discoveryJohannes Schimunek, Philipp Seidl, Katarina Elez, et al.
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