Search Results

Computational design of a lipase for catalysis of the Diels-Alder reaction

by Linder, Mats, Hermansson, Anders, Liebeschuetz, John, Brinck, Tore
Published in Journal of Molecular Modeling (2010)

Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation

by Haji NasrollahEbrahim, Mohammad Ebrahim, Abareshi, Bagher, Ghotbi, Cyrus, Taghikhani, Vahid, Amir, Hossein
Published 2013

Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate

by English, Niall J
Published in Molecular Physics (2008)

Molecular mechanism of the hydration of Candida antarctica lipase B in gas phase: water adsorption isotherms and molecular dynamics simulations.

by Branco, R. J. F., Graber, Marianne, Denis, Vinciane, Pleiss, Juergen
Published in ChemBioChem (2009)

Combined docking and molecular dynamics simulations to enlighten the capacity of Pseudomonas...

by Bidouil, Christelle, Basilio de Oliveira, Eduardo, Chebil, Latifa, Maia, Elaine-Rose, Maigret, Bernard, Ronat-Heidt, Evelyne, Ghoul, Mohamed, Engasser, Jean-Marc, Humeau, Catherine
Published in Journal of Biotechnology (2011)

Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins.

by Desdouits, Nathan, Nilges, Michael, Blondel, Arnaud
Published in Journal of Molecular Graphics and Modelling (2014)

Molecular Modeling of Quercetin Acetylation by Lipases: Study of Enzyme-Substrate Interactions

by Bidouil, Christelle
Published 2012

Thermodynamics and kinetics of methane hydrate formation in nanoporous media : theory and molecular simulation

by Jin, Dongliang
Published 2018

A filled ice methane hydrate stable up to 1.5 Mbar

by Gaal, Richard, Schaack, Sofiane, Ranieri, Umbertoluca, Depondt, Philippe, Gillet, Philippe, Kuhs, W. F., Finocchi, Fabio, Bove, Livia Eleonora
Published 2019

A modeling study of methane hydrate decomposition in contact with the external surface of zeolites

by Smirnov, Konstantin
Published in Physical Chemistry Chemical Physics (2017)

H-bond symmetrization in high pressure methane hydrate

by Schaack, Sofiane, Depondt, Philippe, Finocchi, Fabio
Published in Journal of Physics: Conference Series (2016)

How methane hydrate recovers at very high pressure the hexagonal ice structure

by Schaack, S., Depondt, Ph., Moog, M., Pietrucci, F., Finocchi, Fabio
Published in The Journal of Chemical Physics (2020)

Molecular rules for chemo- and regio-selectivity of Candida antarctica lipase B in peptide acylation reactions

by Ferrari, Florent, Paris, Cedric, Maigret, Bernard, Bidouil, Christelle, Delaunay, Stéphane, Humeau, Catherine, Chevalot, Isabelle
Published in Journal of Molecular Catalysis B: Enzymatic (2014)

Agonistic and potentiating effects of perfluoroalkyl substances (PFAS) on the Atlantic cod (Gadus morhua) peroxisome proliferator-activated receptors (Ppars)

by Søderstrøm, Sofie, Lille-Langøy, Roger, Yadetie, Fekadu, Rauch, Mateusz, Milinski, Ana, Dejaegere, Annick, Stote, Roland, Goksøyr, Anders, Karlsen, Odd André
Published in Environment International (2022)

Comprehensive study of Candida antarctica lipase B enantioselectivity : using experimental and molecular modeling approaches

by Chaput, Ludovic
Published 2012

Enzymatic acylation of flavonoids by Candida antarctica and Pseudomonas cepacia lipases : kinetic, structural and conformationnal studies

by Chebil, Latifa
Published 2006

Adsorption of Phenanthrene on Natural Snow

by Domine, Florent, Cincinelli, Alessandra, Bonnaud, Elodie, Martellini, Tania, Picaud, Sylvain
Published in Environmental Science & Technology (2007)

Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians

by Bouchafra, Yassine, Halbert, Loïc, Réal, Florent, Vallet, Valérie, Virot, François, Shee, Avijit, Saue, Trond, Visscher, Lucas, Severo Pereira Gomes, André
Published 2019