Amitava Roy

MDCompress: better, faster compression of molecular dynamics simulation trajectories

MDCompress introduces a new trajectory compression format and software that reduces file size and improves compression/decompression speed for molecular dynamics simulations.

MDRepo - an open environment for data warehousing and knowledge discovery from molecular dynamics simulations

MDRepo provides an open repository for storing and analyzing molecular dynamics simulations to support drug discovery and structural biology research.

The Area Law of Molecular Entropy: Moving Beyond Harmonic Approximation.

This paper demonstrates that molecular thermodynamic entropy follows the area law with a correction for molecular surface curvature, enabling faster and more accurate entropy calculations than harmonic approximation methods.

Fast and Accurate Estimation of Gas-Phase Entropy from the Molecular Surface Curvature

This paper introduces SHAPE, a method to estimate gas-phase entropy from molecular surface geometry, achieving high accuracy and speed for use in drug discovery.