Lista de obras - Riccardo Chelli - Dominio Público Uruguay

A fluorescent receptor for halide recognition: clues for the design of anion chemosensors.

artículo científico publicado en 2015

A potential of mean force estimator based on nonequilibrium work exponential averages.

artículo científico publicado en 2009

A study on the anisole-water complex by molecular beam-electronic spectroscopy and molecular mechanics calculations.

artículo científico publicado en 2004

Annealed importance sampling with constant cooling rate

artículo científico publicado en 2015

Approximating nonequilibrium processes using a collection of surrogate diffusion models.

artículo científico publicado en 2008

Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems

scientific article published on 01 November 2005

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation.

artículo científico publicado en 2017

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework

artículo científico publicado en 2017

Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators

artículo científico publicado en 2008

Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations

scientific article published on 01 February 2014

Comment on "from subtle to substantial: role of metal ions on pi-pi interactions"

scientific article published on 01 May 2006

Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases

scientific article published on 01 June 2005

Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement

scientific article published on 10 May 2019

Computing Free Energy Differences of Configurational Basins.

artículo científico publicado en 2015

Convective Replica-Exchange in Ergodic Regimes

artículo científico publicado en 2014

Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states

scientific article published on 01 August 2018

Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat.

artículo científico publicado en 2006

Density Functional Calculation of Structural and Vibrational Properties of Glycerol

article

Determination of the Potential of Mean Force of Aromatic Amino Acid Complexes in Various Solvents Using Molecular Dynamics Simulations: The Case of the Tryptophan−Histidine Pair

article

Domain formation in lipid bilayers probed by two-dimensional infrared spectroscopy.

artículo científico publicado en 2006

Elastic Barrier Dynamical Freezing in Free Energy Calculations: A Way To Speed Up Nonequilibrium Molecular Dynamics Simulations by Orders of Magnitude

artículo científico publicado en 2016

Electrostatic interactions in phospholipid membranes revealed by coherent 2D IR spectroscopy.

artículo científico publicado en 2007

Excitonic effects in two-dimensional vibrational spectra of liquid formamide

artículo científico publicado en 2011

Exploiting Configurational Freezing in Nonequilibrium Monte Carlo Simulations

artículo científico publicado en 2011

Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations.

artículo científico publicado en 2007

Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations

artículo científico publicado en 2010

Hydration and Hydrogen Bonding of Carbonyls in Dimyristoyl-Phosphatidylcholine Bilayer

artículo científico publicado en 2006

II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands.

artículo científico publicado en 2016

Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration

scientific article published on 30 April 2019

Improving fast-switching free energy estimates by dynamical freezing

article

Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations

artículo científico publicado en 2017

Inter-residue and solvent-residue interactions in proteins: a statistical study on experimental structures

artículo científico publicado en 2004

Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex?

Key role of the polarization anisotropy of water in modeling classical polarizable force fields

artículo científico publicado en 2007

Local Sampling in Steered Monte Carlo Simulations Decreases Dissipation and Enhances Free Energy Estimates via Nonequilibrium Work Theorems

artículo científico publicado en 2012

Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding

artículo científico publicado en 2006

Nonequilibrium Candidate Monte Carlo Simulations with Configurational Freezing Schemes

artículo científico publicado en 2014

Nonequilibrium work relations for systems subject to mechanical and thermal changes

artículo científico publicado en 2009

Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations.

artículo científico publicado en 2007

ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level

artículo científico publicado en 2010

Optimal Weights in Serial Generalized-Ensemble Simulations

artículo científico publicado en 2010

Path-breaking schemes for nonequilibrium free energy calculations

artículo científico publicado en 2013

Photochemical Reactivity of 1,6-Methano[10]annulene.

artículo científico publicado en 2017

Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer

scientific article published on 01 February 2005

Polyamine-polycarboxylate metal complexes with different biological effectiveness as nitric oxide scavengers. Clues for drug design.

artículo científico publicado en 2008

Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: a strategy based on the equations of motion

artículo científico publicado en 2007

Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments.

artículo científico publicado en 2008

Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations

scientific article published on 01 July 2006

Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of Weights

scientific article published on 12 June 2012

Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of Weights.

artículo científico publicado en 2012

Simulations in generalized ensembles through noninstantaneous switches

artículo científico publicado en 2015

Stacking and T-shape competition in aromatic-aromatic amino acid interactions

artículo científico publicado en 2002

Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories

artículo científico publicado en 2017

Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations.

artículo científico publicado en 2018

Structural properties of a membrane associated anchor dipeptide

artículo científico publicado en 2011

Structure of liquid formic acid investigated by first principle and classical molecular dynamics simulations.

artículo científico publicado en 2005

The nature of intermolecular interactions between aromatic amino acid residues

artículo científico publicado en 2002

Thermodynamics of stacking interactions in proteins.

artículo científico publicado en 2008

Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: a steered molecular dynamics simulation route

artículo científico publicado en 2013

Tuning the emission properties of fluorescent ligands by changing pH: the unusual case of an acridine-containing polyamine macrocycle.

artículo científico publicado en 2013

Two-dimensional infrared spectroscopy of a structured liquid: neat formamide.

artículo científico publicado en 2009

Lista de obras de Riccardo Chelli

A fluorescent receptor for halide recognition: clues for the design of anion chemosensors.

A potential of mean force estimator based on nonequilibrium work exponential averages.

A study on the anisole-water complex by molecular beam-electronic spectroscopy and molecular mechanics calculations.

Annealed importance sampling with constant cooling rate

Approximating nonequilibrium processes using a collection of surrogate diffusion models.

Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation.

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework

Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators

Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations

Comment on "from subtle to substantial: role of metal ions on pi-pi interactions"

Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases

Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement

Computing Free Energy Differences of Configurational Basins.

Convective Replica-Exchange in Ergodic Regimes

Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states

Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat.

Density Functional Calculation of Structural and Vibrational Properties of Glycerol

Determination of the Potential of Mean Force of Aromatic Amino Acid Complexes in Various Solvents Using Molecular Dynamics Simulations: The Case of the Tryptophan−Histidine Pair

Domain formation in lipid bilayers probed by two-dimensional infrared spectroscopy.

Elastic Barrier Dynamical Freezing in Free Energy Calculations: A Way To Speed Up Nonequilibrium Molecular Dynamics Simulations by Orders of Magnitude

Electrostatic interactions in phospholipid membranes revealed by coherent 2D IR spectroscopy.

Excitonic effects in two-dimensional vibrational spectra of liquid formamide

Exploiting Configurational Freezing in Nonequilibrium Monte Carlo Simulations

Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations.

Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations

Hydration and Hydrogen Bonding of Carbonyls in Dimyristoyl-Phosphatidylcholine Bilayer

II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands.

Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration

Improving fast-switching free energy estimates by dynamical freezing

Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations

Inter-residue and solvent-residue interactions in proteins: a statistical study on experimental structures

Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex?

Key role of the polarization anisotropy of water in modeling classical polarizable force fields

Local Sampling in Steered Monte Carlo Simulations Decreases Dissipation and Enhances Free Energy Estimates via Nonequilibrium Work Theorems

Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding

Nonequilibrium Candidate Monte Carlo Simulations with Configurational Freezing Schemes

Nonequilibrium work relations for systems subject to mechanical and thermal changes

Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations.

ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level

Optimal Weights in Serial Generalized-Ensemble Simulations

Path-breaking schemes for nonequilibrium free energy calculations

Photochemical Reactivity of 1,6-Methano[10]annulene.

Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer

Polyamine-polycarboxylate metal complexes with different biological effectiveness as nitric oxide scavengers. Clues for drug design.

Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: a strategy based on the equations of motion

Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments.

Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations

Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of Weights

Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of Weights.

Simulations in generalized ensembles through noninstantaneous switches

Stacking and T-shape competition in aromatic-aromatic amino acid interactions

Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories

Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations.

Structural properties of a membrane associated anchor dipeptide

Structure of liquid formic acid investigated by first principle and classical molecular dynamics simulations.

The nature of intermolecular interactions between aromatic amino acid residues

Thermodynamics of stacking interactions in proteins.

Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: a steered molecular dynamics simulation route

Tuning the emission properties of fluorescent ligands by changing pH: the unusual case of an acridine-containing polyamine macrocycle.

Two-dimensional infrared spectroscopy of a structured liquid: neat formamide.