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Journal of Chemical Theory and Computation
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January 19, 2026
Determining the Optimal Structural Resolution of Proteins through an Information-Theoretic Analysis of Their Conformational Ensemble
Margherita Mele, Raffaele Fiorentini, Thomas Tarenzi, et al.
Journal of Chemical Theory and Computation
|
June 23, 2016
Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
Jelle M Boereboom, Raffaello Potestio, Davide Donadio, et al.
Journal of Chemical Information and Modeling
|
June 11, 2024
EXCOGITO, an Extensible Coarse-Graining Toolbox for the Investigation of Biomolecules by Means of Low-Resolution Representations
Marco Giulini, Raffaele Fiorentini, Luca Tubiana, et al.
Journal of Chemical Theory and Computation
|
October 11, 2017
Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme
Thomas Tarenzi, Vania Calandrini, Raffaello Potestio, et al.
Journal of Chemical Theory and Computation
|
May 24, 2016
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
Karsten Kreis, Mark E Tuckerman, Davide Donadio, et al.
The Journal of Chemical Physics
|
March 9, 2021
Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
Maziar Heidari, Kurt Kremer, Ramin Golestanian, et al.
Plos Computational Biology
|
November 19, 2013
Mechanical and assembly units of viral capsids identified via quasi-rigid domain decomposition
Guido Polles, Giuliana Indelicato, Raffaello Potestio, et al.
Frontiers in Molecular Biosciences
|
May 17, 2021
A Deep Graph Network-Enhanced Sampling Approach to Efficiently Explore the Space of Reduced Representations of Proteins
Federico Errica, Marco Giulini, Davide Bacciu, et al.
Scientific Reports
|
February 27, 2024
Quality assessment and community detection methods for anonymized mobility data in the Italian Covid context
Jules Morand, Shoichi Yip, Yannis Velegrakis, et al.
Physical Review Letters
|
August 27, 2013
Monte carlo adaptive resolution simulation of multicomponent molecular liquids
Raffaello Potestio, Pep Español, Rafael Delgado-Buscalioni, et al.
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of 6
Search research articles
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Showing results (41-50 of 57) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
January 19, 2026
Determining the Optimal Structural Resolution of Proteins through an Information-Theoretic Analysis of Their Conformational Ensemble
Margherita Mele, Raffaele Fiorentini, Thomas Tarenzi, et al.
Journal of Chemical Theory and Computation
|
June 23, 2016
Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
Jelle M Boereboom, Raffaello Potestio, Davide Donadio, et al.
Journal of Chemical Information and Modeling
|
June 11, 2024
EXCOGITO, an Extensible Coarse-Graining Toolbox for the Investigation of Biomolecules by Means of Low-Resolution Representations
Marco Giulini, Raffaele Fiorentini, Luca Tubiana, et al.
Journal of Chemical Theory and Computation
|
October 11, 2017
Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme
Thomas Tarenzi, Vania Calandrini, Raffaello Potestio, et al.
Journal of Chemical Theory and Computation
|
May 24, 2016
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
Karsten Kreis, Mark E Tuckerman, Davide Donadio, et al.
The Journal of Chemical Physics
|
March 9, 2021
Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
Maziar Heidari, Kurt Kremer, Ramin Golestanian, et al.
Plos Computational Biology
|
November 19, 2013
Mechanical and assembly units of viral capsids identified via quasi-rigid domain decomposition
Guido Polles, Giuliana Indelicato, Raffaello Potestio, et al.
Frontiers in Molecular Biosciences
|
May 17, 2021
A Deep Graph Network-Enhanced Sampling Approach to Efficiently Explore the Space of Reduced Representations of Proteins
Federico Errica, Marco Giulini, Davide Bacciu, et al.
Scientific Reports
|
February 27, 2024
Quality assessment and community detection methods for anonymized mobility data in the Italian Covid context
Jules Morand, Shoichi Yip, Yannis Velegrakis, et al.
Physical Review Letters
|
August 27, 2013
Monte carlo adaptive resolution simulation of multicomponent molecular liquids
Raffaello Potestio, Pep Español, Rafael Delgado-Buscalioni, et al.
Page
of 6