On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides

by Cristian Privat, Sergio Madurga, Francesc Mas, Jaime Rubio-Martínez
Published 2021-12-01

Effect of pH on the Supramolecular Structure of <i>Helicobacter pylori</i> Urease by Molecular Dynamics Simulations

by Haruna L. Barazorda-Ccahuana, Badhin Gómez, Francesc Mas, Sergio Madurga
Published 2020-11-01

Coupling of Charge Regulation and Conformational Equilibria in Linear Weak Polyelectrolytes: Treatment of Long-Range Interactions via Effective Short-Ranged and pH-Dependent Intera...

by Pablo M. Blanco, Sergio Madurga, Francesc Mas, Josep L. Garcés
Published 2018-07-01

About implementing a Monte Carlo simulation algorithm for enzymatic reactions in crowded media

by ADRIANA ISVORAN, EDUALD VILASECA, FERNANO ORTEGA, MARTA CASCANTE, FRANCESC MAS
Published 2006-01-01

Brownian Dynamics Computational Model of Protein Diffusion in Crowded Media with Dextran Macromolecules as Obstacles

by Pablo M. Blanco, Mireia Via, Josep Lluís Garcés, Sergio Madurga, Francesc Mas
Published 2017-03-01

Prediction of Partition Coefficients in SDS Micelles by DFT Calculations

by Leila Saranjam, Elisabet Fuguet, Miroslava Nedyalkova, Vasil Simeonov, Francesc Mas, Sergio Madurga
Published 2021-09-01