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Journal of Cheminformatics
|
April 2, 2022
Explaining and avoiding failure modes in goal-directed generation of small molecules
Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto
Journal of the American Chemical Society
|
June 20, 2002
Reactivity of phosphate monoester monoanions in aqueous solution. 1. Quantum mechanical calculations support the existence of "anionic zwitterion" MeO(+)(H)PO(3)(2-) as a key intermediate in the dissociative hydrolysis of the methyl phosphate anion
Marc Bianciotto, Jean-Claude Barthelat, Alain Vigroux
Journal of Chemical Information and Modeling
|
December 10, 2020
Scaffold-Constrained Molecular Generation
Maxime Langevin, Hervé Minoux, Maximilien Levesque, et al.
Immunology Letters
|
June 10, 2018
Conformational changes in antibody Fab fragments upon binding and their consequences on the performance of docking algorithms
Amélie Barozet, Marc Bianciotto, Thierry Siméon, et al.
The Journal of Physical Chemistry. B
|
July 3, 2010
Free-energy-based methods for binding profile determination in a congeneric series of CDK2 inhibitors
Jérémy Fidelak, Jarek Juraszek, Davide Branduardi, et al.
Proteins
|
September 13, 2020
Protein loops with multiple meta-stable conformations: A challenge for sampling and scoring methods
Amélie Barozet, Marc Bianciotto, Marc Vaisset, et al.
The Journal of Chemical Physics
|
July 11, 2023
Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states
Zineb Belkacemi, Marc Bianciotto, Hervé Minoux, et al.
Journal of Chemical Theory and Computation
|
September 8, 2021
Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics
Marc Bianciotto, Paraskevi Gkeka, Daria B Kokh, et al.
ACS Omega
|
July 3, 2023
Impact of Applicability Domains to Generative Artificial Intelligence
Maxime Langevin, Christoph Grebner, Stefan Güssregen, et al.
Journal of Chemical Theory and Computation
|
May 18, 2018
Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations
Daria B Kokh, Marta Amaral, Joerg Bomke, et al.
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of 2
Search research articles
Search
Showing results (1-10 of 15) with videos related to
Sort By:
Page
of 2
Journal of Cheminformatics
|
April 2, 2022
Explaining and avoiding failure modes in goal-directed generation of small molecules
Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto
Journal of the American Chemical Society
|
June 20, 2002
Reactivity of phosphate monoester monoanions in aqueous solution. 1. Quantum mechanical calculations support the existence of "anionic zwitterion" MeO(+)(H)PO(3)(2-) as a key intermediate in the dissociative hydrolysis of the methyl phosphate anion
Marc Bianciotto, Jean-Claude Barthelat, Alain Vigroux
Journal of Chemical Information and Modeling
|
December 10, 2020
Scaffold-Constrained Molecular Generation
Maxime Langevin, Hervé Minoux, Maximilien Levesque, et al.
Immunology Letters
|
June 10, 2018
Conformational changes in antibody Fab fragments upon binding and their consequences on the performance of docking algorithms
Amélie Barozet, Marc Bianciotto, Thierry Siméon, et al.
The Journal of Physical Chemistry. B
|
July 3, 2010
Free-energy-based methods for binding profile determination in a congeneric series of CDK2 inhibitors
Jérémy Fidelak, Jarek Juraszek, Davide Branduardi, et al.
Proteins
|
September 13, 2020
Protein loops with multiple meta-stable conformations: A challenge for sampling and scoring methods
Amélie Barozet, Marc Bianciotto, Marc Vaisset, et al.
The Journal of Chemical Physics
|
July 11, 2023
Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states
Zineb Belkacemi, Marc Bianciotto, Hervé Minoux, et al.
Journal of Chemical Theory and Computation
|
September 8, 2021
Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics
Marc Bianciotto, Paraskevi Gkeka, Daria B Kokh, et al.
ACS Omega
|
July 3, 2023
Impact of Applicability Domains to Generative Artificial Intelligence
Maxime Langevin, Christoph Grebner, Stefan Güssregen, et al.
Journal of Chemical Theory and Computation
|
May 18, 2018
Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations
Daria B Kokh, Marta Amaral, Joerg Bomke, et al.
Page
of 2