Laura Pérez‐Benito

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Vytautas Gapsys, Laura Pérez‐Benito, Matteo Aldeghi et al. · Chemical Science · 2019 · 285 citations · Full text

GPCRmd uncovers the dynamics of the 3D-GPCRome

Ismael Rodríguez‐Espigares, Mariona Torrens‐Fontanals, Johanna K. S. Tiemann et al. · Nature Methods · 2020 · 186 citations · Full text

Geometric Modeling, Engineering, Natural Sciences +8

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

Myriam Ciordia, Laura Pérez‐Benito, Francisca Delgado et al. · Journal of Chemical Information and Modeling · 2016 · 118 citations

Chemical Biology, Pharmaceutical Chemistry, Fep Calculations +18

Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with Gi and Gs

Gemma Navarro, Arnau Cordomí, Monika Zelman-Femiak et al. · BMC Biology · 2016 · 110 citations · Full text

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study

Henrik Keränen, Laura Pérez‐Benito, Myriam Ciordia et al. · Journal of Chemical Theory and Computation · 2017 · 92 citations

Core Hopping Fep+, Peptide Science, Pharmacotherapy +16