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Journal of Computational Chemistry|September 6, 2016
Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reactionPierre O Hubin, Denis Jacquemin, Laurence Leherte, et al.Journal of Computer-Aided Molecular Design|February 3, 2021
Structure-based identification of inhibitors disrupting the CD2-CD58 interactionsNeha Tripathi, Laurence Leherte, Daniel P Vercauteren, et al.Combinatorial Chemistry & High Throughput Screening|May 16, 2009
Virtual screening for cytochromes p450: successes of machine learning filtersJulien Burton, Ismail Ijjaali, François Petitet, et al.Physical Chemistry Chemical Physics : PCCP|October 23, 2014
Investigation of ESIPT in a panel of chromophores presenting N-H∙∙∙N intramolecular hydrogen bondsPierre O Hubin, Adèle D Laurent, Daniel P Vercauteren, et al.Physical Chemistry Chemical Physics : PCCP|June 23, 2018
Computational simulations determining disulfonic stilbene derivative bioavailability within human serum albuminTitouan Jaunet-Lahary, Daniel P Vercauteren, Fabrice Fleury, et al.Journal of Computer-Aided Molecular Design|October 29, 2018
Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methodsLaurence Leherte, Axel Petit, Denis Jacquemin, et al.Molecular Informatics|August 3, 2016
Rough Set Theory as an Interpretable Method for Predicting the Inhibition of Cytochrome P450 1A2 and 2D6Julien Burton, Joachim Petit, Emeric Danloy, et al.Journal of Medicinal Chemistry|October 13, 2006
Recursive partitioning for the prediction of cytochromes P450 2D6 and 1A2 inhibition: importance of the quality of the datasetJulien Burton, Ismail Ijjaali, Olivier Barberan, et al.Journal of Chemical Information and Computer Sciences|July 27, 2004
Use of electron density critical points as chemical function-based reduced representations of pharmacological ligandsJohn Binamé, Nathalie Meurice, Laurence Leherte, et al.Journal of Molecular Modeling|February 16, 2017
The role of water in the elastic properties of aluminosilicate zeolites: DFT investigationIlya A Bryukhanov, Andrey A Rybakov, Alexander V Larin, et al.Pageof 3