Vishwesh Venkatraman

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.