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Physical Chemistry Chemical Physics : PCCP
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May 15, 2023
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
Ke Zuo, Agata Kranjc, Riccardo Capelli, et al.
The Journal of Physical Chemistry. B
|
July 13, 2021
A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields
Riccardo Capelli, Andrea Gardin, Charly Empereur-Mot, et al.
Journal of Chemical and Engineering Data
|
December 20, 2023
Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables
Mattia Perrone, Riccardo Capelli, Charly Empereur-Mot, et al.
Journal of Chemical Theory and Computation
|
November 23, 2021
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein-Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, et al.
Journal of Chemical Theory and Computation
|
March 27, 2019
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations
Riccardo Capelli, Anna Bochicchio, GiovanniMaria Piccini, et al.
Frontiers in Molecular Biosciences
|
June 27, 2022
Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
Katya Ahmad, Andrea Rizzi, Riccardo Capelli, et al.
Journal of Chemical Theory and Computation
|
November 3, 2023
Accurate and Efficient SAXS/SANS Implementation Including Solvation Layer Effects Suitable for Molecular Simulations
Federico Ballabio, Cristina Paissoni, Michela Bollati, et al.
Journal of Chemical Theory and Computation
|
December 28, 2023
Multi-<i>e</i>GO: Model Improvements toward the Study of Complex Self-Assembly Processes
Fran Bačić Toplek, Emanuele Scalone, Bruno Stegani, et al.
Nature Communications
|
January 12, 2022
Controlling the length of porphyrin supramolecular polymers via coupled equilibria and dilution-induced supramolecular polymerization
Elisabeth Weyandt, Luigi Leanza, Riccardo Capelli, et al.
The Journal of Physical Chemistry Letters
|
December 19, 2015
Assessment of Mutational Effects on Peptide Stability through Confinement Simulations
Riccardo Capelli, François Villemot, Elisabetta Moroni, et al.
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of 6
Search research articles
Search
Showing results (21-30 of 54) with videos related to
Sort By:
Page
of 6
Physical Chemistry Chemical Physics : PCCP
|
May 15, 2023
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
Ke Zuo, Agata Kranjc, Riccardo Capelli, et al.
The Journal of Physical Chemistry. B
|
July 13, 2021
A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields
Riccardo Capelli, Andrea Gardin, Charly Empereur-Mot, et al.
Journal of Chemical and Engineering Data
|
December 20, 2023
Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables
Mattia Perrone, Riccardo Capelli, Charly Empereur-Mot, et al.
Journal of Chemical Theory and Computation
|
November 23, 2021
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein-Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, et al.
Journal of Chemical Theory and Computation
|
March 27, 2019
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations
Riccardo Capelli, Anna Bochicchio, GiovanniMaria Piccini, et al.
Frontiers in Molecular Biosciences
|
June 27, 2022
Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
Katya Ahmad, Andrea Rizzi, Riccardo Capelli, et al.
Journal of Chemical Theory and Computation
|
November 3, 2023
Accurate and Efficient SAXS/SANS Implementation Including Solvation Layer Effects Suitable for Molecular Simulations
Federico Ballabio, Cristina Paissoni, Michela Bollati, et al.
Journal of Chemical Theory and Computation
|
December 28, 2023
Multi-<i>e</i>GO: Model Improvements toward the Study of Complex Self-Assembly Processes
Fran Bačić Toplek, Emanuele Scalone, Bruno Stegani, et al.
Nature Communications
|
January 12, 2022
Controlling the length of porphyrin supramolecular polymers via coupled equilibria and dilution-induced supramolecular polymerization
Elisabeth Weyandt, Luigi Leanza, Riccardo Capelli, et al.
The Journal of Physical Chemistry Letters
|
December 19, 2015
Assessment of Mutational Effects on Peptide Stability through Confinement Simulations
Riccardo Capelli, François Villemot, Elisabetta Moroni, et al.
Page
of 6