Publications

Peer-reviewed research on stochastic coarse-graining, parameter inference, and dissipative mechanisms in molecular systems.

2026 · Peer reviewed

Self-averaging parameter estimation for coarse-grained particle models

Carlos Monago, J. A. de la Torre, Pep Español

The Journal of Chemical Physics 165, 044103 · Published 28 July 2026

A dynamical parameter-estimation method for recovering effective interactions and state-dependent transport coefficients from microscopic averages and time correlations.

Journal article Open manuscript

DOI: 10.1063/5.0340034

2025 · Peer reviewed

Unraveling internal friction in a coarse-grained protein model

Carlos Monago, J. A. de la Torre, Rafael Delgado-Buscalioni, Pep Español

The Journal of Chemical Physics 162, 114115 · Published 21 March 2025

A 28-blob model of BPTI showing that solvent drag alone does not reproduce microscopic velocity correlations: friction generated by eliminated internal degrees of freedom is also required.

Journal article Open manuscript

DOI: 10.1063/5.0255498

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