Author

N. M. Anand

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Open access Sep 2026

Improving ABFE Calculations for GPCRs by Addressing Errors in Apo-State Representation

Free energy perturbation (FEP) methods provide a robust computational framework for predicting protein-ligand binding affinities and have seen increased adoption in drug discovery workflows. Among these, absolute binding free energy (ABFE) calculations are especially valuable as they enable affinity prediction for no...

N. M. Anand, Antonia Panescu, Ronald M. A. Knegtel et al. · Journal of Chemical Theory a... · 0 citations

Preprint Jul 2026

MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows

MDArena is introduced, a benchmark of 50 containerized tasks drawn from active biomolecular simulation projects, spanning 29 molecular systems and 14 broad research protocols, including trajectory analysis, complex system preparation, free-energy protocols, and enhanced sampling, indicating that agents frequently make...

N. M. Anand, W. Hsu, K. Vaccaro et al. · 1 citation