Anupam Anand Ojha

cryoWEight integrates cryo-EM data with weighted ensemble simulations to generate conformational ensembles of biomolecules.

PYSTARC estimates bimolecular association rate constants using GPU-accelerated Brownian dynamics, achieving accuracy within one order of magnitude of experimental values.

This study uses deep learning and physics-based modeling to engineer a CD27 variant that improves the efficacy of CD70-targeting CAR T-cells across multiple cancer models.

seekrflow automates drug-target kinetic and thermodynamic predictions using a multiscale milestoning simulation pipeline, achieving accurate results with reduced manual intervention and computational cost.

The paper predicts drug residence times for threonine-tyrosine kinase inhibitors using multiscale milestoning and metadynamics simulations.