Lista de obras - Arun Yethiraj - Dominio Público Uruguay

A Monte Carlo simulation study of branched polymers

artículo científico publicado en 2006

A Monte Carlo study of the self-assembly of bacteriorhodopsin.

artículo científico publicado en 2002

A New Coarse-Grained Force Field for Membrane-Peptide Simulations

scientific article published on 03 October 2011

A Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force-Fields

scientific article published on 18 June 2020

A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions

scientific article published on 12 August 2020

A computational framework for mechanical response of macromolecules: application to the salt concentration dependence of DNA bendability

artículo científico publicado en 2009

A diffusive anomaly of water in aqueous sodium chloride solutions at low temperatures

scientific article published on 24 January 2008

A finite element framework for studying the mechanical response of macromolecules: application to the gating of the mechanosensitive channel MscL.

artículo científico publicado en 2006

A new coarse-grained model for water: the importance of electrostatic interactions.

artículo científico publicado en 2010

A simulation method for the phase diagram of complex fluid mixtures

artículo científico publicado en 2018

Ab Initio Force Fields for Imidazolium-Based Ionic Liquids

artículo científico publicado en 2016

Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids

artículo científico publicado en 2018

Adsorption and Dynamics of a Single Polyelectrolyte Chain near a Planar Charged Surface: Molecular Dynamics Simulations with Explicit Solvent

artículo científico publicado en 2006

Anionic Phospholipids Stabilize RecA Filament Bundles in Escherichia coli

artículo científico publicado en 2015

Anisotropic diffusion of elongated and aligned polymer chains in a nematic solvent

artículo científico publicado en 2006

Atomistic Simulations of Poly(ethylene oxide) in Water and an Ionic Liquid at Room Temperature

article

Atomistic simulations of dilute polyelectrolyte solutions.

artículo científico publicado en 2012

Cavity hydration dynamics in cytochrome c oxidase and functional implications

artículo científico publicado en 2017

Characterization of nanofibers formed by self-assembly of beta-peptide oligomers using small angle x-ray scattering

artículo científico publicado en 2008

Coarse-grained models for aqueous polyethylene glycol solutions

artículo científico publicado en 2013

Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment

artículo científico publicado en 2017

Comment on "Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions" [J. Chem. Phys. 141, 064905 (2014)]

artículo científico publicado en 2016

Computer simulations of protein diffusion in compartmentalized cell membranes

scientific article published on July 2009

Conformational Properties of Sodium Polystyrenesulfonate in Water: Insights from a Coarse-Grained Model with Explicit Solvent.

artículo científico publicado en 2015

Conformational Properties of a Polymer in an Ionic Liquid: Computer Simulations and Integral Equation Theory of a Coarse-Grained Model

artículo científico publicado en 2014

Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4–: A Microsecond Computer Simulation Study Using ab Initio Force Fields

Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field

article

Correction to "Influence of Electronic Polarization on the Structure of Ionic Liquids"

scientific article published on 12 November 2018

Counterion-Regulated Dynamics of Water Confined in Lyotropic Liquid Crystalline Morphologies.

artículo científico publicado en 2018

Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals

artículo científico publicado en 2017

Crowding effects on association reactions at membranes

artículo científico publicado en 2010

Crowding effects on protein association: effect of interactions between crowding agents

artículo científico publicado en 2010

Density functional theory for the nonspecific binding of salt to polyelectrolytes: thermodynamic properties.

artículo científico publicado en 2000

Different states of synaptotagmin regulate evoked versus spontaneous release

artículo científico publicado en 2016

Diffusion of hard sphere fluids in disordered media: a molecular dynamics simulation study

artículo científico publicado en 2004

Driving Force for the Complexation of Charged Polypeptides

artículo científico publicado en 2020

Dynamics in crowded environments: is non-Gaussian Brownian diffusion normal?

artículo científico publicado en 2014

Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals

scientific article published on 11 October 2016

Dynamics of chain molecules in disordered materials

scientific article published on 14 March 2006

Dynamics of fluids near the consolute critical point: a molecular-dynamics study of the Widom-Rowlinson mixture

artículo científico publicado en 2005

Dynamics of probes in model glassy matrices

scientific article published on 04 October 2006

Dynamics of two-dimensional and quasi-two-dimensional polymers

scientific article published on 01 June 2013

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

artículo científico publicado en 2016

Effect of macromolecular crowding on reaction rates: a computational and theoretical study

artículo científico publicado en 2009

Effect of polydispersity on diffusion in random obstacle matrices

artículo científico publicado en 2012

Effect of secondary structure on the self-assembly of amphiphilic molecules: a multiscale simulation study

scientific article published on 01 February 2012

Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly

artículo científico publicado en 2016

Entropic Mechanism for the Lower Critical Solution Temperature of Poly(ethylene oxide) in a Room Temperature Ionic Liquid

article published in 2015

Entropic and enthalpic surface segregation from blends of branched and linear polymers

artículo científico publicado en 1995

Entropy-based mechanism of ribosome-nucleoid segregation in E. coli cells

artículo científico publicado en 2011

Erratum: “Nonexponentiality of time dependent survival probability and the fractional viscosity dependence of the rate in diffusion controlled reactions in a polymer chain” [J. Chem. Phys. 114, 9170 (2001)]

scholarly article published in Journal of Chemical Physics

Establishing Effective Simulation Protocols for β- and α/β-Mixed Peptides. I. QM and QM/MM Models

artículo científico publicado en 2007

Establishing effective simulation protocols for beta- and alpha/beta-peptides. II. Molecular mechanical (MM) model for a cyclic beta-residue.

artículo científico publicado en 2008

Establishing effective simulation protocols for beta- and alpha/beta-peptides. III. Molecular mechanical model for acyclic beta-amino acids.

artículo científico publicado en 2010

First-Principles United Atom Force Field for the Ionic Liquid BMIM(+)BF4(-): An Alternative to Charge Scaling

artículo científico publicado en 2016

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4].

artículo científico publicado en 2014

Fracking: What Can Physical Chemistry Offer?

artículo científico publicado en 2013

Free Energy Calculations for the Peripheral Binding of Proteins/Peptides to an Anionic Membrane. 1. Implicit Membrane Models

artículo científico publicado en 2014

Gating mechanisms of mechanosensitive channels of large conductance, I: a continuum mechanics-based hierarchical framework

artículo científico publicado en 2008

Gating mechanisms of mechanosensitive channels of large conductance, II: systematic study of conformational transitions

artículo científico publicado en 2008

Grotthuss Transport of Iodide in EMIM/I3 Ionic Crystal.

artículo científico publicado en 2017

Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals

artículo científico publicado en 2016

Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions

scientific article published on 18 October 2019

Influence of Electronic Polarization on the Structure of Ionic Liquids

scientific article published on 07 August 2018

Integral equation theory for symmetric nonadditive hard sphere mixtures

artículo científico publicado en 2005

Integral equation theory for two-dimensional polymer melts

artículo científico publicado en 2005

Integral equation theory of random copolymer melts: self-consistent treatment of intramolecular and intermolecular correlations

artículo científico publicado en 2005

Integral equation theory of randomly coupled multiblock copolymer melts: effect of block size on the phase behavior

artículo científico publicado en 2005

Ion-Specific Confined Water Dynamics in Convex Nanopores of Gemini Surfactant Lyotropic Liquid Crystals

scientific article published on 18 October 2018

Ionic Hydrogen Bonds and Lipid Packing Defects Determine the Binding Orientation and Insertion Depth of RecA on Multicomponent Lipid Bilayers

artículo científico publicado en 2016

Lateral diffusion and percolation in membranes

artículo científico publicado en 2006

Lateral diffusion of proteins in the plasma membrane: spatial tessellation and percolation theory

scientific article published on 11 December 2007

Liquid state theory of polyelectrolyte solutions

scientific article published on February 2009

Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity

artículo científico publicado en 2017

Mechanosensitive channels: insights from continuum-based simulations

artículo científico publicado en 2008

Microfluidic based platform for characterization of protein interactions in hydrogel nanoenvironments

artículo científico publicado en 2007

Molecular dynamics simulations of a fluid near its critical point

scientific article published on 28 June 2004

Molecular-dynamics simulations for nonclassical kinetics of diffusion-controlled bimolecular reactions

artículo científico publicado en 2005

Monte Carlo simulation and self-consistent integral equation theory for polymers in quenched random media

artículo científico publicado en 2005

More than Virtual Reality: Important New Physical Insights in Simulations of Biomolecules and Synthetic Polymers

artículo científico publicado en 2017

NUMERICAL SIMULATION OF NANOINDENTATION AND PATCH CLAMP EXPERIMENTS ON MECHANOSENSITIVE CHANNELS OF LARGE CONDUCTANCE IN ESCHERICHIA COLI

artículo científico publicado en 2009

Nematic ordering of hard rods under strong confinement in a dense array of nanoposts

scientific article published on 01 March 2020

Non-universality of the dynamic exponent in two-dimensional random media

artículo científico publicado en 2019

Nonexponentiality of time dependent survival probability and the fractional viscosity dependence of the rate in diffusion controlled reactions in a polymer chain

article published in 2001

Orthogonal orientations for solvation of polymer molecules in smectic solvents

artículo científico publicado en 2006

Palit et al. Reply

artículo científico publicado en 2019

Permeation of a hard sphere fluid into a quenched matrix

scientific article published on 01 January 2007

Phase Behavior of Poly(ethylene oxide) in Room Temperature Ionic Liquids: A Molecular Simulation and Deep Neural Network Study

artículo científico publicado en 2020

Phase behavior of semiflexible polymer chains

artículo científico publicado en 2008

Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nosé-Hoover Thermostat

artículo científico publicado en 2019

Proton Diffusion through Bilayer Pores.

artículo científico publicado en 2017

Retardation of ice crystallization by short peptides

artículo científico publicado en 2009

Self-assembly of gemini surfactants: a computer simulation study

artículo científico publicado en 2012

Self-consistent mode-coupling theory for the viscosity of rodlike polyelectrolyte solutions.

artículo científico publicado en 2004

Self-diffusion and viscosity in electrolyte solutions.

artículo científico publicado en 2012

Sequence dependent self-assembly of beta-peptides: Insights from a coarse-grained model

scientific article published on 01 February 2010

Sequence-dependent interaction of β-peptides with membranes

scientific article published on 01 October 2010

Sequence-dependent pKa shift induced by molecular self-assembly: insights from computer simulation

artículo científico publicado en 2011

Sequence-directed organization of beta-peptides in self-assembled monolayers

artículo científico publicado en 2009

Single molecule spectroscopy of conjugated polymer chains in an electric field-aligned liquid crystal.

artículo científico publicado en 2007

Solvent effects in polyelectrolyte adsorption: computer simulations with explicit and implicit solvent

artículo científico publicado en 2010

Structure and dynamics of conjugated polymers in liquid crystalline solvents

artículo científico publicado en 2007

Structure and dynamics of short chain molecules in disordered porous materials: a molecular dynamics simulation study

scientific article published on 01 May 2007

Structure of Polyelectrolyte Solutions

scientific article published on 01 October 1996

Structure of room temperature ionic liquids

artículo científico publicado en 2016

Structure of void space in polymer solutions

artículo científico publicado en 2010

Swelling of polymers in porous media

artículo científico publicado en 2009

Swing motion as a diffusion mechanism of lipid bilayers in a gel phase

artículo científico publicado en 2016

The Driving Force for the Association of Gemini Surfactants

artículo científico publicado en 2017

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The JPC Periodic Table

artículo científico publicado en 2019

The JPC Periodic Table

artículo científico publicado en 2019

The behavior of fluids near solutes: a density functional theory and computer simulation study

scientific article published on 01 September 2004

The effect of crowder charge in a model polymer-colloid system for macromolecular crowding: Polymer structure and dynamics.

artículo científico publicado en 2017

The effect of matrix structure on the diffusion of fluids in porous media

scientific article published on 01 February 2008

The effect of salt on the melting of ice: A molecular dynamics simulation study

artículo científico publicado en 2008

Two- and three-body interactions among nanoparticles in a polymer melt ⬇️

artículo científico publicado el 7 de mayo de 2011

Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules

artículo científico publicado en 2019

Water Dynamics in Gyroid Phases of Self-Assembled Gemini Surfactants.

artículo científico publicado en 2016

Why are lipid rafts not observed in vivo?

artículo científico publicado en 2007

Why do arginine and lysine organize lipids differently? Insights from coarse-grained and atomistic simulations

artículo científico publicado en 2013

Lista de obras de Arun Yethiraj

A Monte Carlo simulation study of branched polymers

A Monte Carlo study of the self-assembly of bacteriorhodopsin.

A New Coarse-Grained Force Field for Membrane-Peptide Simulations

A Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force-Fields

A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions

A computational framework for mechanical response of macromolecules: application to the salt concentration dependence of DNA bendability

A diffusive anomaly of water in aqueous sodium chloride solutions at low temperatures

A finite element framework for studying the mechanical response of macromolecules: application to the gating of the mechanosensitive channel MscL.

A new coarse-grained model for water: the importance of electrostatic interactions.

A simulation method for the phase diagram of complex fluid mixtures

Ab Initio Force Fields for Imidazolium-Based Ionic Liquids

Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids

Adsorption and Dynamics of a Single Polyelectrolyte Chain near a Planar Charged Surface: Molecular Dynamics Simulations with Explicit Solvent

Anionic Phospholipids Stabilize RecA Filament Bundles in Escherichia coli

Anisotropic diffusion of elongated and aligned polymer chains in a nematic solvent

Atomistic Simulations of Poly(ethylene oxide) in Water and an Ionic Liquid at Room Temperature

Atomistic simulations of dilute polyelectrolyte solutions.

Cavity hydration dynamics in cytochrome c oxidase and functional implications

Characterization of nanofibers formed by self-assembly of beta-peptide oligomers using small angle x-ray scattering

Coarse-grained models for aqueous polyethylene glycol solutions

Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment

Comment on "Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions" [J. Chem. Phys. 141, 064905 (2014)]

Computer simulations of protein diffusion in compartmentalized cell membranes

Conformational Properties of Sodium Polystyrenesulfonate in Water: Insights from a Coarse-Grained Model with Explicit Solvent.

Conformational Properties of a Polymer in an Ionic Liquid: Computer Simulations and Integral Equation Theory of a Coarse-Grained Model

Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4–: A Microsecond Computer Simulation Study Using ab Initio Force Fields

Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field

Correction to "Influence of Electronic Polarization on the Structure of Ionic Liquids"

Counterion-Regulated Dynamics of Water Confined in Lyotropic Liquid Crystalline Morphologies.

Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals

Crowding effects on association reactions at membranes

Crowding effects on protein association: effect of interactions between crowding agents

Density functional theory for the nonspecific binding of salt to polyelectrolytes: thermodynamic properties.

Different states of synaptotagmin regulate evoked versus spontaneous release

Diffusion of hard sphere fluids in disordered media: a molecular dynamics simulation study

Driving Force for the Complexation of Charged Polypeptides

Dynamics in crowded environments: is non-Gaussian Brownian diffusion normal?

Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals

Dynamics of chain molecules in disordered materials

Dynamics of fluids near the consolute critical point: a molecular-dynamics study of the Widom-Rowlinson mixture

Dynamics of probes in model glassy matrices

Dynamics of two-dimensional and quasi-two-dimensional polymers

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

Effect of macromolecular crowding on reaction rates: a computational and theoretical study

Effect of polydispersity on diffusion in random obstacle matrices

Effect of secondary structure on the self-assembly of amphiphilic molecules: a multiscale simulation study

Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly

Entropic Mechanism for the Lower Critical Solution Temperature of Poly(ethylene oxide) in a Room Temperature Ionic Liquid

Entropic and enthalpic surface segregation from blends of branched and linear polymers

Entropy-based mechanism of ribosome-nucleoid segregation in E. coli cells

Erratum: “Nonexponentiality of time dependent survival probability and the fractional viscosity dependence of the rate in diffusion controlled reactions in a polymer chain” [J. Chem. Phys. 114, 9170 (2001)]

Establishing Effective Simulation Protocols for β- and α/β-Mixed Peptides. I. QM and QM/MM Models

Establishing effective simulation protocols for beta- and alpha/beta-peptides. II. Molecular mechanical (MM) model for a cyclic beta-residue.

Establishing effective simulation protocols for beta- and alpha/beta-peptides. III. Molecular mechanical model for acyclic beta-amino acids.

First-Principles United Atom Force Field for the Ionic Liquid BMIM(+)BF4(-): An Alternative to Charge Scaling

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4].

Fracking: What Can Physical Chemistry Offer?

Free Energy Calculations for the Peripheral Binding of Proteins/Peptides to an Anionic Membrane. 1. Implicit Membrane Models

Gating mechanisms of mechanosensitive channels of large conductance, I: a continuum mechanics-based hierarchical framework

Gating mechanisms of mechanosensitive channels of large conductance, II: systematic study of conformational transitions

Grotthuss Transport of Iodide in EMIM/I3 Ionic Crystal.

Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals

Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions

Influence of Electronic Polarization on the Structure of Ionic Liquids

Integral equation theory for symmetric nonadditive hard sphere mixtures

Integral equation theory for two-dimensional polymer melts

Integral equation theory of random copolymer melts: self-consistent treatment of intramolecular and intermolecular correlations

Integral equation theory of randomly coupled multiblock copolymer melts: effect of block size on the phase behavior

Ion-Specific Confined Water Dynamics in Convex Nanopores of Gemini Surfactant Lyotropic Liquid Crystals

Ionic Hydrogen Bonds and Lipid Packing Defects Determine the Binding Orientation and Insertion Depth of RecA on Multicomponent Lipid Bilayers

Lateral diffusion and percolation in membranes

Lateral diffusion of proteins in the plasma membrane: spatial tessellation and percolation theory

Liquid state theory of polyelectrolyte solutions

Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity

Mechanosensitive channels: insights from continuum-based simulations

Microfluidic based platform for characterization of protein interactions in hydrogel nanoenvironments

Molecular dynamics simulations of a fluid near its critical point

Molecular-dynamics simulations for nonclassical kinetics of diffusion-controlled bimolecular reactions

Monte Carlo simulation and self-consistent integral equation theory for polymers in quenched random media