Javier Sancho

Calculation of Protein Folding Thermodynamics using Molecular Dynamics Simulations

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.

Molecular Interactions and Forces that Make Proteins Stable: A Quantitative Inventory from Atomistic Molecular Dynamics Simulations

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

Accurate and efficient constrained molecular dynamics of polymers through Newton's method and special purpose code

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.