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Journal of Chemical Information and Modeling
|
January 11, 2012
Insights into the conformational switching mechanism of the human vascular endothelial growth factor receptor type 2 kinase domain
Matteo Chioccioli, Simone Marsili, Claudia Bonaccini, et al.
The Journal of Chemical Physics
|
March 4, 2005
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer
Riccardo Chelli, Marco Pagliai, Piero Procacci, et al.
Chemical Communications (Cambridge, England)
|
July 8, 2020
Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations
Piero Procacci, Marina Macchiagodena, Marco Pagliai, et al.
Journal of Chemical Theory and Computation
|
August 11, 2025
Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP-QM/MM, and ABCG2 Fixed-Charge Approaches
Matteo Orlandi, Yiqi Geng, Marina Macchiagodena, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations
Simone Marsili, Alessandro Barducci, Riccardo Chelli, et al.
ACS Omega
|
July 9, 2020
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins
Marina Macchiagodena, Marco Pagliai, Claudia Andreini, et al.
The Journal of Chemical Physics
|
December 3, 2005
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems
Riccardo Chelli, Alessandro Barducci, Luca Bellucci, et al.
Journal of Computational Chemistry
|
October 14, 2009
ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level
Simone Marsili, Giorgio Federico Signorini, Riccardo Chelli, et al.
The Journal of Chemical Physics
|
November 10, 2006
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat
Piero Procacci, Simone Marsili, Alessandro Barducci, et al.
Biopolymers
|
June 16, 2010
Conformational structure of the MOG-derived peptide 101-108 in solution
Carlo Guardiani, Simone Marsili, Stefania Marchetti, et al.
Page
of 9
Search research articles
Search
Showing results (61-70 of 87) with videos related to
Sort By:
Page
of 9
Journal of Chemical Information and Modeling
|
January 11, 2012
Insights into the conformational switching mechanism of the human vascular endothelial growth factor receptor type 2 kinase domain
Matteo Chioccioli, Simone Marsili, Claudia Bonaccini, et al.
The Journal of Chemical Physics
|
March 4, 2005
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer
Riccardo Chelli, Marco Pagliai, Piero Procacci, et al.
Chemical Communications (Cambridge, England)
|
July 8, 2020
Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations
Piero Procacci, Marina Macchiagodena, Marco Pagliai, et al.
Journal of Chemical Theory and Computation
|
August 11, 2025
Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP-QM/MM, and ABCG2 Fixed-Charge Approaches
Matteo Orlandi, Yiqi Geng, Marina Macchiagodena, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations
Simone Marsili, Alessandro Barducci, Riccardo Chelli, et al.
ACS Omega
|
July 9, 2020
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins
Marina Macchiagodena, Marco Pagliai, Claudia Andreini, et al.
The Journal of Chemical Physics
|
December 3, 2005
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems
Riccardo Chelli, Alessandro Barducci, Luca Bellucci, et al.
Journal of Computational Chemistry
|
October 14, 2009
ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level
Simone Marsili, Giorgio Federico Signorini, Riccardo Chelli, et al.
The Journal of Chemical Physics
|
November 10, 2006
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat
Piero Procacci, Simone Marsili, Alessandro Barducci, et al.
Biopolymers
|
June 16, 2010
Conformational structure of the MOG-derived peptide 101-108 in solution
Carlo Guardiani, Simone Marsili, Stefania Marchetti, et al.
Page
of 9