List of works - Dilipkumar Asthagiri

A consistent experimental and modeling approach to light-scattering studies of protein-protein interactions in solution.

scientific article

Ab initio molecular dynamics and quasichemical study of H+(aq)

scientific article

Adsorption and phase behavior of pure/mixed alkanes in nano slit graphite pores: an iSAFT application.

scientific article published on September 2017

An analysis of molecular packing and chemical association in liquid water using quasichemical theory

scientific article published in June 2006

An elastic-network-based local molecular field analysis of zinc finger proteins

scientific article published on 12 May 2011

Balancing local order and long-ranged interactions in the molecular theory of liquid water

scientific article published in October 2007

Beryllium displacement of H+ from strong hydrogen bonds

scientific article published on 01 January 2007

Breast Cancer-Specific miR Signature Unique to Extracellular Vesicles Includes "microRNA-like" tRNA Fragments

scientific article published on 26 February 2015

Calculation of short-range interactions between proteins

scientific article published in April 1999

Communication: Thermodynamics of water modeled using ab initio simulations

scientific article published on 01 October 2010

Communication: regularizing binding energy distributions and thermodynamics of hydration: theory and application to water modeled with classical and ab initio simulations

scientific article published on 01 November 2011

Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model

scientific article published on 03 April 2014

Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions

scientific article published on 01 October 2012

Correction

Correction to “Elucidating the <sup>1</sup>H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen Using Measurements, MD Simulations, and Models”

scientific article published in 2021

Density functional study of the mechanism of a tyrosine phosphatase: I. Intermediate formation

scientific article

Distinguishing thermodynamic and kinetic views of the preferential hydration of protein surfaces

scientific article published on 30 May 2008

Electrostatic and induction effects in the solubility of water in alkanes.

scientific article

Elucidating the 1H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen Using Measurements, MD Simulations, and Models

scientific article published on 01 May 2020

Erratum: "Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute" [J. Chem. Phys. 147, 124505 (2017)].

scientific article published in November 2017

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics.

scientific article published on 23 October 2003

Hydration and mobility of HO-(aq)

scientific article

Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory

scientific article

Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals

scientific article published on 01 February 2004

Hydrophilic Interactions Dominate the Inverse Temperature Dependence of Polypeptide Hydration Free Energies Attributed to Hydrophobicity

scientific article published on 10 November 2020

Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide

scientific article published on 09 December 2015

Intramolecular Interactions Overcome Hydration to Drive the Collapse Transition of Gly15.

scientific article published on 3 August 2017

Ion selectivity from local configurations of ligands in solutions and ion channels.

scientific article published on January 2010

Ion selectivity in the KcsA potassium channel from the perspective of the ion binding site

scientific article published on March 2009

Ion-water clusters, bulk medium effects, and ion hydration

scientific article published on 01 August 2011

Light-scattering studies of protein solutions: role of hydration in weak protein-protein interactions

scientific article

Mini-grand canonical ensemble: Chemical potential in the solvation shell.

scientific article published in October 2017

Molecular Origins of Osmotic Second Virial Coefficients of Proteins ⬇️

scientific article published on November 1, 1998

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions

scientific article published on 22 December 2015

Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals

scientific article published on 01 May 2010

NMR 1H-1H Dipole Relaxation in Fluids: Relaxation of Individual 1H-1H Pairs versus Relaxation of Molecular Modes

scientific article published on 13 November 2020

NMR spin-rotation relaxation and diffusion of methane

scientific article published on 01 May 2018

Non-van der Waals treatment of the hydrophobic solubilities of CF4.

scientific article published on 28 July 2007

On the role of the conserved aspartate in the hydrolysis of the phosphocysteine intermediate of the low molecular weight tyrosine phosphatase

scientific article published in October 2004

Polymorphic Protein Crystal Growth: Influence of Hydration and Ions in Glucose Isomerase.

scientific article

Pressure denaturation of staphylococcal nuclease studied by neutron small-angle scattering and molecular simulation

scientific article

Quasi-chemical theory of cosolvent hydrophobic preferential interactions

scientific article published on 29 May 2012

Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute.

scientific article

Regularizing Binding Energy Distributions and the Hydration Free Energy of Protein Cytochrome C from All-Atom Simulations

scientific article published on 29 August 2012

Response to "Comment on 'Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions"' [J. Chem. Phys. 144, 137101 (2016)].

scientific article published in April 2016

Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects

scientific article published on 31 May 2018

Role of attractive methane-water interactions in the potential of mean force between methane molecules in water

scientific article

Role of fluctuations in a snug-fit mechanism of KcsA channel selectivity

scientific article published on 01 July 2006

Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons

scientific article published on 01 April 2018

Separating the role of protein restraints and local metal-site interaction chemistry in the thermodynamics of a zinc finger protein

scientific article

Single ion hydration free energies: a consistent comparison between experiment and classical molecular simulation

scientific article published in November 2008

Solvation free energies of alanine peptides: the effect of flexibility

scientific article published on 13 December 2013

Solvation free energy of the peptide group: its model dependence and implications for the additive-transfer free-energy model of protein stability

scientific article published on September 2013

Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides

scientific article published on 01 June 2018

Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information ⬇️

scientific article published in August 2016

System Size Dependence of Hydration-Shell Occupancy and Its Implications for Assessing the Hydrophobic and Hydrophilic Contributions to Hydration

scientific article published on 23 January 2020

The role of bulk protein in local models of ion-binding to proteins: comparative study of KcsA, its semisynthetic analog with a locked-in binding site, and valinomycin

scientific article

Thermodynamically dominant hydration structures of aqueous ions

scientific article published on 01 May 2009

Thermodynamics of ion selectivity in the KcsA K+ channel

scientific article

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information.

scientific article published on April 2017

Water coordination structures and the excess free energy of the liquid

scientific article published on 01 March 2011

List of works by Dilipkumar Asthagiri

A consistent experimental and modeling approach to light-scattering studies of protein-protein interactions in solution.

Ab initio molecular dynamics and quasichemical study of H+(aq)

Adsorption and phase behavior of pure/mixed alkanes in nano slit graphite pores: an iSAFT application.

An analysis of molecular packing and chemical association in liquid water using quasichemical theory

An elastic-network-based local molecular field analysis of zinc finger proteins

Balancing local order and long-ranged interactions in the molecular theory of liquid water

Beryllium displacement of H+ from strong hydrogen bonds

Breast Cancer-Specific miR Signature Unique to Extracellular Vesicles Includes "microRNA-like" tRNA Fragments

Calculation of short-range interactions between proteins

Communication: Thermodynamics of water modeled using ab initio simulations

Communication: regularizing binding energy distributions and thermodynamics of hydration: theory and application to water modeled with classical and ab initio simulations

Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model

Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions

Correction

Correction to “Elucidating the <sup>1</sup>H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen Using Measurements, MD Simulations, and Models”

Density functional study of the mechanism of a tyrosine phosphatase: I. Intermediate formation

Distinguishing thermodynamic and kinetic views of the preferential hydration of protein surfaces

Electrostatic and induction effects in the solubility of water in alkanes.

Elucidating the 1H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen Using Measurements, MD Simulations, and Models

Erratum: "Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute" [J. Chem. Phys. 147, 124505 (2017)].

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics.

Hydration and mobility of HO-(aq)

Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory

Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals

Hydrophilic Interactions Dominate the Inverse Temperature Dependence of Polypeptide Hydration Free Energies Attributed to Hydrophobicity

Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide

Intramolecular Interactions Overcome Hydration to Drive the Collapse Transition of Gly15.

Ion selectivity from local configurations of ligands in solutions and ion channels.

Ion selectivity in the KcsA potassium channel from the perspective of the ion binding site

Ion-water clusters, bulk medium effects, and ion hydration

Light-scattering studies of protein solutions: role of hydration in weak protein-protein interactions

Mini-grand canonical ensemble: Chemical potential in the solvation shell.

Molecular Origins of Osmotic Second Virial Coefficients of Proteins ⬇️

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions

Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals

NMR 1H-1H Dipole Relaxation in Fluids: Relaxation of Individual 1H-1H Pairs versus Relaxation of Molecular Modes

NMR spin-rotation relaxation and diffusion of methane

Non-van der Waals treatment of the hydrophobic solubilities of CF4.

On the role of the conserved aspartate in the hydrolysis of the phosphocysteine intermediate of the low molecular weight tyrosine phosphatase

Polymorphic Protein Crystal Growth: Influence of Hydration and Ions in Glucose Isomerase.

Pressure denaturation of staphylococcal nuclease studied by neutron small-angle scattering and molecular simulation

Quasi-chemical theory of cosolvent hydrophobic preferential interactions

Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute.

Regularizing Binding Energy Distributions and the Hydration Free Energy of Protein Cytochrome C from All-Atom Simulations

Response to "Comment on 'Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions"' [J. Chem. Phys. 144, 137101 (2016)].

Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects

Role of attractive methane-water interactions in the potential of mean force between methane molecules in water

Role of fluctuations in a snug-fit mechanism of KcsA channel selectivity

Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons

Separating the role of protein restraints and local metal-site interaction chemistry in the thermodynamics of a zinc finger protein

Single ion hydration free energies: a consistent comparison between experiment and classical molecular simulation

Solvation free energies of alanine peptides: the effect of flexibility

Solvation free energy of the peptide group: its model dependence and implications for the additive-transfer free-energy model of protein stability

Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides

Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information ⬇️

System Size Dependence of Hydration-Shell Occupancy and Its Implications for Assessing the Hydrophobic and Hydrophilic Contributions to Hydration

The role of bulk protein in local models of ion-binding to proteins: comparative study of KcsA, its semisynthetic analog with a locked-in binding site, and valinomycin

Thermodynamically dominant hydration structures of aqueous ions

Thermodynamics of ion selectivity in the KcsA K+ channel

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information.

Water coordination structures and the excess free energy of the liquid