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Faraday Discussions
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January 31, 2003
Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions
Gary Tresadern, Sara Nunez, Paul F Faulder, et al.
Scientific Reports
|
April 14, 2019
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4
David W Wright, Shunzhou Wan, Christophe Meyer, et al.
Journal of Chemical Information and Modeling
|
February 22, 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design
Vytautas Gapsys, David F Hahn, Gary Tresadern, et al.
Journal of Chemical Information and Modeling
|
January 18, 2022
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery
Francesc Sabanés Zariquiey, Edgar Jacoby, Ann Vos, et al.
Structure (London, England : 1993)
|
June 27, 2017
Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor
Laura Pérez-Benito, Maarten L J Doornbos, Arnau Cordomí, et al.
ACS Chemical Neuroscience
|
September 15, 2018
Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor
Jose María Cid, Hilde Lavreysen, Gary Tresadern, et al.
Journal of Cheminformatics
|
November 11, 2025
C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modification
Roy Aerts, Joris Tavernier, Alan Kerstjens, et al.
Advanced Theory and Simulations
|
September 23, 2021
Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset
David W Wright, Fouad Husseini, Shunzhou Wan, et al.
Biochemical Pharmacology
|
July 21, 2018
Impact of allosteric modulation: Exploring the binding kinetics of glutamate and other orthosteric ligands of the metabotropic glutamate receptor 2
Maarten L J Doornbos, Sophie C Vermond, Hilde Lavreysen, et al.
RSC Advances
|
May 2, 2022
Monte Carlo simulations using PELE to identify a protein-protein inhibitor binding site and pose
Lucía Díaz, Daniel Soler, Gary Tresadern, et al.
Page
of 10
Search research articles
Search
Showing results (31-40 of 99) with videos related to
Sort By:
Page
of 10
Faraday Discussions
|
January 31, 2003
Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions
Gary Tresadern, Sara Nunez, Paul F Faulder, et al.
Scientific Reports
|
April 14, 2019
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4
David W Wright, Shunzhou Wan, Christophe Meyer, et al.
Journal of Chemical Information and Modeling
|
February 22, 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design
Vytautas Gapsys, David F Hahn, Gary Tresadern, et al.
Journal of Chemical Information and Modeling
|
January 18, 2022
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery
Francesc Sabanés Zariquiey, Edgar Jacoby, Ann Vos, et al.
Structure (London, England : 1993)
|
June 27, 2017
Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor
Laura Pérez-Benito, Maarten L J Doornbos, Arnau Cordomí, et al.
ACS Chemical Neuroscience
|
September 15, 2018
Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor
Jose María Cid, Hilde Lavreysen, Gary Tresadern, et al.
Journal of Cheminformatics
|
November 11, 2025
C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modification
Roy Aerts, Joris Tavernier, Alan Kerstjens, et al.
Advanced Theory and Simulations
|
September 23, 2021
Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset
David W Wright, Fouad Husseini, Shunzhou Wan, et al.
Biochemical Pharmacology
|
July 21, 2018
Impact of allosteric modulation: Exploring the binding kinetics of glutamate and other orthosteric ligands of the metabotropic glutamate receptor 2
Maarten L J Doornbos, Sophie C Vermond, Hilde Lavreysen, et al.
RSC Advances
|
May 2, 2022
Monte Carlo simulations using PELE to identify a protein-protein inhibitor binding site and pose
Lucía Díaz, Daniel Soler, Gary Tresadern, et al.
Page
of 10