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Journal of Chemical Information and Modeling
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November 11, 2024
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling Study
Simone Aureli, Francesco Bellina, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation
|
July 28, 2025
Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta-1 Adrenergic Receptor Activation
Simone Aureli, Valerio Rizzi, Nicola Piasentin, et al.
The Journal of Chemical Physics
|
May 15, 2024
Deep learning path-like collective variable for enhanced sampling molecular dynamics
Thorben Fröhlking, Luigi Bonati, Valerio Rizzi, et al.
The Journal of Physical Chemistry. B
|
February 7, 2024
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations
Maurice Karrenbrock, Valerio Rizzi, Piero Procacci, et al.
Journal of Chemical Theory and Computation
|
April 2, 2024
SWISH-X, an Expanded Approach to Detect Cryptic Pockets in Proteins and at Protein-Protein Interfaces
Alberto Borsatto, Eleonora Gianquinto, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation
|
August 21, 2023
OneOPES, a Combined Enhanced Sampling Method to Rule Them All
Valerio Rizzi, Simone Aureli, Narjes Ansari, et al.
Angewandte Chemie (International Ed. in English)
|
January 29, 2019
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study
Valerio Rizzi, Daniela Polino, Emilia Sicilia, et al.
Journal of Chemical Theory and Computation
|
October 4, 2022
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Dhiman Ray, Narjes Ansari, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation
|
November 14, 2024
Host-Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol
Pedro Febrer Martinez, Valerio Rizzi, Simone Aureli, et al.
The Journal of Physical Chemistry Letters
|
March 3, 2026
A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies
Simone Aureli, Nicola Piasentin, Thorben Fröhlking, et al.
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Search research articles
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Showing results (11-20 of 26) with videos related to
Sort By:
Page
of 3
Journal of Chemical Information and Modeling
|
November 11, 2024
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling Study
Simone Aureli, Francesco Bellina, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation
|
July 28, 2025
Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta-1 Adrenergic Receptor Activation
Simone Aureli, Valerio Rizzi, Nicola Piasentin, et al.
The Journal of Chemical Physics
|
May 15, 2024
Deep learning path-like collective variable for enhanced sampling molecular dynamics
Thorben Fröhlking, Luigi Bonati, Valerio Rizzi, et al.
The Journal of Physical Chemistry. B
|
February 7, 2024
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations
Maurice Karrenbrock, Valerio Rizzi, Piero Procacci, et al.
Journal of Chemical Theory and Computation
|
April 2, 2024
SWISH-X, an Expanded Approach to Detect Cryptic Pockets in Proteins and at Protein-Protein Interfaces
Alberto Borsatto, Eleonora Gianquinto, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation
|
August 21, 2023
OneOPES, a Combined Enhanced Sampling Method to Rule Them All
Valerio Rizzi, Simone Aureli, Narjes Ansari, et al.
Angewandte Chemie (International Ed. in English)
|
January 29, 2019
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study
Valerio Rizzi, Daniela Polino, Emilia Sicilia, et al.
Journal of Chemical Theory and Computation
|
October 4, 2022
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Dhiman Ray, Narjes Ansari, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation
|
November 14, 2024
Host-Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol
Pedro Febrer Martinez, Valerio Rizzi, Simone Aureli, et al.
The Journal of Physical Chemistry Letters
|
March 3, 2026
A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies
Simone Aureli, Nicola Piasentin, Thorben Fröhlking, et al.
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