Gary Tresadern

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

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

Yudong Qiu, Daniel G. A. Smith, Simon Boothroyd et al. · Journal of Chemical Theory and Computation · 2021 · 163 citations · Full text

Engineering, Computational Chemistry, Chemistry +20

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

Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor

Radovan Spurný, Sarah Debaveye, Ana Farinha et al. · Proceedings of the National Academy of Sciences · 2015 · 115 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