Publications by authors named "Pablo Echenique"

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ILVES: Accurate and Efficient Bond Length and Angle Constraints in Molecular Dynamics.
Lorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos, Santiago Marco-Sola, Jesús Alastruey-Benedé, Pablo Echenique

J Chem Theory Comput· September 2025

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Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints.
Pablo Echenique, Claudio N Cavasotto, Monica De Marco, Pablo García-Risueño, J L Alonso

PLoS One· December 2017

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Predicting stabilizing mutations in proteins using Poisson-Boltzmann based models: study of unfolded state ensemble models and development of a successful binary classifier based on residue interaction energies.
Jorge Estrada, Pablo Echenique, Javier Sancho

Phys Chem Chem Phys· December 2015

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An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints.
Pablo Echenique, Claudio N Cavasotto, Monica De Marco, Pablo Garca-Risueño, J L Alonso

PLoS One· June 2012

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Exact and efficient calculation of Lagrange multipliers in biological polymers with constrained bond lengths and bond angles: proteins and nucleic acids as example cases.
Pablo García-Risueño, Pablo Echenique, J L Alonso

J Comput Chem· November 2011

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The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.
Sam Adams, Pablo de Castro, Pablo Echenique, Jorge Estrada, Marcus D Hanwell

J Cheminform· October 2011

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Exploring the free energy landscape: from dynamics to networks and back.
Diego Prada-Gracia, Jesús Gómez-Gardeñes, Pablo Echenique, Fernando Falo

PLoS Comput Biol· June 2009

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Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics.
Xavier Andrade, Alberto Castro, David Zueco, J L Alonso, Pablo Echenique

J Chem Theory Comput· April 2009

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Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets.
Pablo Echenique, José Luis Alonso

J Comput Chem· July 2008

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Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide.
Pablo Echenique, Iván Calvo, J L Alonso

J Comput Chem· November 2006

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Explicit factorization of external coordinates in constrained statistical mechanics models.
Pablo Echenique, Iván Calvo

J Comput Chem· November 2006

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Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation.
Pablo Echenique, J L Alonso

J Comput Chem· July 2006

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A physically meaningful method for the comparison of potential energy functions.
José Luis Alonso, Pablo Echenique

J Comput Chem· January 2006

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Relevant distance between two different instances of the same potential energy in protein folding.
José L Alonso, Pablo Echenique

Biophys Chem· April 2005

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Distance-d covering problems in scale-free networks with degree correlations.
Pablo Echenique, Jesús Gómez-Gardeñes, Yamir Moreno, Alexei Vázquez

Phys Rev E Stat Nonlin Soft Matter Phys· March 2005

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Improved routing strategies for Internet traffic delivery.
Pablo Echenique, Jesús Gómez-Gardeñes, Yamir Moreno

Phys Rev E Stat Nonlin Soft Matter Phys· November 2004

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