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List of works by Arun Yethiraj

A Monte Carlo simulation study of branched polymers

scientific article published on 01 November 2006

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

scientific article

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

scientific article published on May 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.

scientific article

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

scientific article published in August 2010

A simulation method for the phase diagram of complex fluid mixtures

scientific article published on 01 June 2018

Ab Initio Force Fields for Imidazolium-Based Ionic Liquids

scientific article published on 28 June 2016

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

scientific article published on 14 March 2018

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

scientific article published on 01 May 2006

Anionic Phospholipids Stabilize RecA Filament Bundles in Escherichia coli

scientific article published on 14 October 2015

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

scientific article published on 01 October 2006

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

article

Atomistic simulations of dilute polyelectrolyte solutions.

scientific article published on 3 April 2012

Cavity hydration dynamics in cytochrome c oxidase and functional implications

scientific article published on 2 October 2017

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

scientific article

Coarse-grained models for aqueous polyethylene glycol solutions

scientific article published on 30 December 2013

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

scientific article published on 3 March 2017

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

scientific article published on 01 April 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.

scientific article

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

scientific article published on 24 October 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.

scientific article published on 4 February 2018

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

scientific article published on 26 April 2017

Crowding effects on association reactions at membranes

scientific article

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

scientific article published on 17 December 2010

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

scientific article

Different states of synaptotagmin regulate evoked versus spontaneous release

scientific article published on 22 March 2016

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

scientific article published on 06 May 2004

Driving Force for the Complexation of Charged Polypeptides

scientific article published on 11 February 2020

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

scientific article

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

scientific article published on 01 June 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

scientific article published in February 2016

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

scientific article published on February 2009

Effect of polydispersity on diffusion in random obstacle matrices

scientific article published on 12 October 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

scientific article

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

scientific article published on 01 March 1995

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

scientific article

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

scientific article published on 01 July 2007

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

scientific article

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

scientific article published in July 2010

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

scientific article published on 22 February 2016

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

scientific article

Fracking: What Can Physical Chemistry Offer?

scientific article published on February 2013

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

scientific article published on July 2014

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

scientific article published on 4 April 2008

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

scientific article published on 4 April 2008

Grotthuss Transport of Iodide in EMIM/I3 Ionic Crystal.

scientific article

Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals

scientific article published on 01 March 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

scientific article published in April 2005

Integral equation theory for two-dimensional polymer melts

scientific article published in March 2005

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

scientific article published in June 2005

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

scientific article published in December 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

scientific article published on 19 April 2016

Lateral diffusion and percolation in membranes

scientific article published on 7 June 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

scientific article

Mechanosensitive channels: insights from continuum-based simulations

scientific article published on 12 September 2008

Microfluidic based platform for characterization of protein interactions in hydrogel nanoenvironments

scientific article published on 15 June 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

scientific article published on 01 September 2005

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

scientific article published in August 2005

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

scientific article

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

scientific article

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

scientific article published in Scientific Reports

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

scientific article published on 03 January 2006

Palit et al. Reply

scientific article published on 01 December 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

scientific article published on 28 September 2020

Phase behavior of semiflexible polymer chains

scientific article

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

scientific article published on 25 November 2019

Proton Diffusion through Bilayer Pores.

scientific article

Retardation of ice crystallization by short peptides

scientific article published in April 2009

Self-assembly of gemini surfactants: a computer simulation study

scientific article published on 21 September 2012

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

scientific article published in October 2004

Self-diffusion and viscosity in electrolyte solutions.

scientific article

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

scientific article published on 12 December 2011

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

scientific article published on 01 July 2009

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

scientific article published on 2 November 2007

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

scientific article published on 01 February 2010

Structure and dynamics of conjugated polymers in liquid crystalline solvents

scientific article published on 01 January 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

scientific article

Structure of void space in polymer solutions

scientific article published on 08 March 2010

Swelling of polymers in porous media

scientific article published on 01 March 2009

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

scientific article published on 19 January 2016

The Driving Force for the Association of Gemini Surfactants

scientific article published on 2 November 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

scientific article published on 18 July 2019

The JPC Periodic Table

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.

scientific article

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

scientific article published on 01 September 2008

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

scientific article published on 01 May 2011

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

scientific article published on 15 April 2019

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

scientific article

Why are lipid rafts not observed in vivo?

scientific article

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

scientific article

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