You can find below a short list of selected publications. Please have a look at my ORCID record or at my Google Scholar profile to get a complete publications list.
Published:
Pablo Campomanes, Janak Prabhu, Valeria Zoni and Stefano Vanni. Biophysical Reports, 2021, 1, 100034. [DOI]
On the development of accurate CHARMM36-compatible parameters for diacylglycerols and triacylglycerols. Read more
Published:
Vikram Reddy Ardham, Valeria Zoni, Sylvain Adamowicz, Pablo Campomanes, Stefano Vanni. J. Phys. Chem. B, 2020, 124(38), 8278. [DOI]
On the inference of membrane properties using a data-driven approach. This paper presents a protocol to predict membrane capacitances from the dielectric profiles calculated by means of molecular dynamics simulations. Read more
Published:
Pablo Campomanes, Valeria Zoni and Stefano Vanni. Commun. Chem., 2019, 2(72). [DOI]
On the development of an accurate coarse-grain model for diacylglycerol (DAG) to allow the study of its role in cellular membranes via molecular dynamics simulations. Read more
Published:
Xiaojing Cong, Pablo Campomanes, Achim Kless, Inga Schapitz, Markus Wagener, Thomas Koch and Paolo Carloni. PLos ONE, 2015, 10, e0135998. [DOI]
On the subtle differences found via molecular dynamics and free energy perturbation calculations in the hydration properties and binding modes of prototypical agonists to the μ-opioid receptor. Read more
Published:
Pablo Campomanes, Ursula Rothlisberger, Mercedes Alfonso-Prieto and Carme Rovira. J. Am. Chem. Soc., 2015, 137(34), 11170. [DOI]
On the catalase-like activity of Horseradish peroxidases and the determination of the role played by the distal pocket residues in the rate-determining step of the mechanism for Compound I reduction by H2O2 in these enzymes.This study provides hints to engineer peroxidases with ad-hoc modes of action. Read more
Published:
Pablo Campomanes, Marilisa Neri, Bruno A. C. Horta, Ute F. Röhrig, Stefano Vanni, Ivano Tavernelli and Ursula Rothlisberger. J. Am. Chem. Soc., 2014, 136(10), 3842. [DOI]
On learning causal models from molecular dynamics trajectories. Going beyond simple structural correlations allows to unambiguously identify the features that modulate the spectral shifts among the early intermediates in the rhodopsin photocycle. Read more