Publications
Explore our research contributions to computational biophysics and molecular simulation.
Showing 10 of 10 publications
RNA2PS: A sequence-specific coarse-grained RNA model linking structure, thermodynamics and phase separation
Andres R Tejedor, Juan Luengo-Marquez, Javier Oller Iscar, Jorge Ramirez Garcia, Alberto Ocaña, Rosana Collepardo-Guevara, Pablo Llombart Gonzalez, Jorge R Espinosa
Computational mapping of antibody-receptor energy landscapes to predict internalization
P Llombart, C Nieto-Jiménez, A Pandiella, A Ocana, JR Espinosa
Water–ice III interfacial free energy: A mold integration study using the TIP4P/Ice model
LF Sedano, JR Espinosa, AR Tejedor, C Vega, EG Noya
ChemFit: A concurrent framework for model parametrization
M Sallermann, A Goswami, H Jónsson, EÖ Jónsson, JR Espinosa
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
Nuria H Espejo, Pablo Llombart, Andrés González de Castilla, Jorge Ramirez, Jorge R Espinosa, Adiran Garaizar
Interplay between Local Diffusion, Concentration, and Inter-Protein Alignment Promotes Cross-β-Sheet Transitions at Condensate Interfaces
Alejandro Castro, Juan Luengo-Márquez, Andres R Tejedor, Rosana Collepardo-Guevara, Marcell Papp, Paolo Arosio, Alberto Ocaña, Ignacio Sanchez-Burgos, Jorge R Espinosa
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
Alejandro Castro, Ignacio Sanchez-Burgos, Nuria H. Espejo, Adiran Garaizar, Giovanni Maria Maggioni, Jorge R Espinosa
Length Scale-Dependent Dynamics in Electrostatic Protein Coacervates
Eduardo Pedraza, Andres R Tejedor, Álvaro S. Zorita, Rosana Collepardo-Guevara, David De Sancho, Pablo Llombart, Jorge Rene Espinosa
Condensate-Driven Transcriptional Reprogramming Defines Core Vulnerabilities in Esophageal and Gastric Cancers
Luis Alvarez-Carrion, Andrés R Tejedor, Juan A Ardura, Verónica Alonso, Carlos Alonso-Moreno, Rosana Collepardo-Guevara, Irene Gutierrez-Rojas, Cristian Privat, Víctor Moreno, Emiliano Calvo, Balazs Gyorffy, Jorge R Espinosa, Alberto Ocana
Determination of Nucleotide–Nucleotide and Nucleotide–Amino Acid Binding Interactions from All-Atom Potential-of-Mean-Force Calculations
Alejandro Feito, Eduardo Pedraza, Estefania Cuesta, Alejandro Castro, Antonio Rey, Ignacio Sanchez-Burgos, Rosana Collepardo-Guevara, Andrés R Tejedor, Jorge R Espinosa