Juan José Galano‐Frutos

The paper calculates protein folding thermodynamics using Molecular Dynamics simulations with a specific force field and water model, enabling accurate determination of enthalpy, heat capacity, and Gibbs free-energy changes.

The paper uses atomistic MD simulations to quantify the energetic contributions to protein stability from molecular interactions and elementary forces in four model proteins.

This paper introduces ILVES-PC, an algorithm for accurately and efficiently imposing constraints in molecular dynamics simulations, achieving significant speedups and improved accuracy over existing methods.