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Chemical Science|February 13, 2019
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenaseOctav Caldararu, Esko Oksanen, Ulf Ryde, et al.Journal of Computer-Aided Molecular Design|September 8, 2017
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and dockingMartin A Olsson, Alfonso T García-Sosa, Ulf RydeJournal of Chemical Theory and Computation|July 6, 2026
Benchmark Study for Calculations of pKa Values of Metal Ligands in ProteinsMaryam Haji Dehabadi, Mehdi Irani, Sonia Jafari, et al.Inorganic Chemistry|December 1, 2018
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational MethodsGeng Dong, Quan Manh Phung, Kristine Pierloot, et al.Journal of Chemical Theory and Computation|December 3, 2015
General Transition-State Force Field for Cytochrome P450 HydroxylationPatrik Rydberg, Lars Olsen, Per-Ola Norrby, et al.RSC Advances|May 2, 2022
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structuresOctav Caldararu, Majda Misini Ignjatović, Esko Oksanen, et al.Physical Chemistry Chemical Physics : PCCP|November 28, 2022
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studiesAnna Rovaletti, Ulf Ryde, Giorgio Moro, et al.The Journal of Physical Chemistry. B|June 8, 2010
An MM/3D-RISM approach for ligand binding affinitiesSamuel Genheden, Tyler Luchko, Sergey Gusarov, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 1, 2011
Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methodsJimmy Heimdal, Markus Kaukonen, Martin Srnec, et al.Iucrj|March 10, 2020
fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteinsJustin Bergmann, Max Davidson, Esko Oksanen, et al.Pageof 56