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The Journal of Chemical Physics
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April 23, 2022
Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters
Daniel Sucerquia, Cristian Parra, Pilar Cossio, et al.
Journal of Chemical Theory and Computation
|
July 2, 2024
Good Rates From Bad Coordinates: The Exponential Average Time-dependent Rate Approach
Nicodemo Mazzaferro, Subarna Sasmal, Pilar Cossio, et al.
Iscience
|
January 25, 2023
Omicron mutations increase interdomain interactions and reduce epitope exposure in the SARS-CoV-2 spike
Miłosz Wieczór, Phu K Tang, Modesto Orozco, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 6, 2018
Assessing the capability of in silico mutation protocols for predicting the finite temperature conformation of amino acids
Rodrigo Ochoa, Miguel A Soler, Alessandro Laio, et al.
Acta Crystallographica. Section D, Structural Biology
|
November 19, 2025
CryoLike: a Python package for cryo-electron microscopy image-to-structure likelihood calculations
Wai Shing Tang, Jeff Soules, Aaditya Rangan, et al.
Journal of Computer-Aided Molecular Design
|
July 14, 2020
Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles
Isaias Lans, Karen Palacio-Rodríguez, Claudio N Cavasotto, et al.
Scientific Reports
|
March 28, 2019
Exponential consensus ranking improves the outcome in docking and receptor ensemble docking
Karen Palacio-Rodríguez, Isaias Lans, Claudio N Cavasotto, et al.
Frontiers in Molecular Biosciences
|
July 5, 2021
Impact of Structural Observables From Simulations to Predict the Effect of Single-Point Mutations in MHC Class II Peptide Binders
Rodrigo Ochoa, Roman A Laskowski, Janet M Thornton, et al.
Journal of Chemical Theory and Computation
|
October 7, 2024
Active Learning of Boltzmann Samplers and Potential Energies with Quantum Mechanical Accuracy
Ana Molina-Taborda, Pilar Cossio, Olga Lopez-Acevedo, et al.
The Journal of Chemical Physics
|
October 24, 2019
Molecular free energy profiles from force spectroscopy experiments by inversion of observed committors
Roberto Covino, Michael T Woodside, Gerhard Hummer, et al.
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Search research articles
Search
Showing results (21-30 of 62) with videos related to
Sort By:
Page
of 7
The Journal of Chemical Physics
|
April 23, 2022
Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters
Daniel Sucerquia, Cristian Parra, Pilar Cossio, et al.
Journal of Chemical Theory and Computation
|
July 2, 2024
Good Rates From Bad Coordinates: The Exponential Average Time-dependent Rate Approach
Nicodemo Mazzaferro, Subarna Sasmal, Pilar Cossio, et al.
Iscience
|
January 25, 2023
Omicron mutations increase interdomain interactions and reduce epitope exposure in the SARS-CoV-2 spike
Miłosz Wieczór, Phu K Tang, Modesto Orozco, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 6, 2018
Assessing the capability of in silico mutation protocols for predicting the finite temperature conformation of amino acids
Rodrigo Ochoa, Miguel A Soler, Alessandro Laio, et al.
Acta Crystallographica. Section D, Structural Biology
|
November 19, 2025
CryoLike: a Python package for cryo-electron microscopy image-to-structure likelihood calculations
Wai Shing Tang, Jeff Soules, Aaditya Rangan, et al.
Journal of Computer-Aided Molecular Design
|
July 14, 2020
Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles
Isaias Lans, Karen Palacio-Rodríguez, Claudio N Cavasotto, et al.
Scientific Reports
|
March 28, 2019
Exponential consensus ranking improves the outcome in docking and receptor ensemble docking
Karen Palacio-Rodríguez, Isaias Lans, Claudio N Cavasotto, et al.
Frontiers in Molecular Biosciences
|
July 5, 2021
Impact of Structural Observables From Simulations to Predict the Effect of Single-Point Mutations in MHC Class II Peptide Binders
Rodrigo Ochoa, Roman A Laskowski, Janet M Thornton, et al.
Journal of Chemical Theory and Computation
|
October 7, 2024
Active Learning of Boltzmann Samplers and Potential Energies with Quantum Mechanical Accuracy
Ana Molina-Taborda, Pilar Cossio, Olga Lopez-Acevedo, et al.
The Journal of Chemical Physics
|
October 24, 2019
Molecular free energy profiles from force spectroscopy experiments by inversion of observed committors
Roberto Covino, Michael T Woodside, Gerhard Hummer, et al.
Page
of 7