5 citations · 6 across the 3 of their papers we have counts for
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physics.chem-ph2026
MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows
Nithishwer Mouroug Anand, Wei-Tse Hsu, Kyle Vaccaro +6
Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within…
physics.chem-ph2024★ 5 cited
Multiple Topology Replica Exchange of Expanded Ensembles (MT-REXEE) for Multidimensional Alchemical Calculations
Anika J. Friedman, Wei-Tse Hsu, Michael R. Shirts
Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To addr…