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Bioorganic & Medicinal Chemistry|November 28, 2012
Carbonic anhydrase binding site parameterization in OPLS-AA force fieldGuillaume Bernadat, Claudiu T Supuran, Bogdan I IorgaJournal of Computer-Aided Molecular Design|September 2, 2016
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force fieldIan M Kenney, Oliver Beckstein, Bogdan I IorgaJournal of Computer-Aided Molecular Design|September 13, 2018
Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculationsLudovic Chaput, Edithe Selwa, Eddy Elisée, et al.Expert Opinion on Drug Discovery|August 8, 2013
Physical and virtual screening methods for marine toxins and drug discovery targeting nicotinic acetylcholine receptorsJordi Molgó, Rómulo Aráoz, Evelyne Benoit, et al.Clinical Microbiology Reviews|April 18, 2022
Class C β-Lactamases: Molecular CharacteristicsAlain Philippon, Guillaume Arlet, Roger Labia, et al.Journal of Computer-Aided Molecular Design|September 3, 2017
Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculationsEdithe Selwa, Eddy Elisée, Agustin Zavala, et al.Journal of Chemical Information and Modeling|September 23, 2015
Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 DatasetVirginie Y Martiny, François Martz, Edithe Selwa, et al.Journal of Computer-Aided Molecular Design|August 8, 2018
SAMPL6: calculation of macroscopic pK<sub>a</sub> values from ab initio quantum mechanical free energiesEdithe Selwa, Ian M Kenney, Oliver Beckstein, et al.FEBS Letters|March 26, 2018
The antimalarial compound ELQ-400 is an unusual inhibitor of the bc<sub>1</sub> complex, targeting both Q<sub>o</sub> and Q<sub>i</sub> sitesZehua Song, Bogdan I Iorga, Pierre Mounkoro, et al.ACS Infectious Diseases|February 22, 2019
Genetic, Biochemical, and Structural Characterization of CMY-136 β-Lactamase, a Peculiar CMY-2 VariantAgustin Zavala, Pascal Retailleau, Eddy Elisée, et al.Pageof 10