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Theoretical and Computational Chemistry

Working Paper

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

Andreia Fortuna, Paulo J. Costa

Version 1 posted 20 September 2023

132

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Theoretical and Computational Chemistry

Working Paper

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon Walker, Thomas Casavant, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren, Michael Schnieders

Version 1 posted 17 December 2020

558

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Physical Chemistry

Working Paper

Unexpected Trends in the Hydrophobicity of Fluorinated Amino Acids Reflect Competing Changes in Polarity and Conformation

João R. Robalo, Ana Vila Verde

Version 1 posted 10 December 2018

943

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Chemical Engineering and Industrial Chemistry

Working Paper

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Javad Noroozi, William Smith

Version 1 posted 01 July 2021

438

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Theoretical and Computational Chemistry

Working Paper

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

YU SHI, Carrie C. Doyle, Thomas L. Beck

Version 1 posted 29 July 2020

448

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

241

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point-Charges

Andreia Fortuna, Paulo J. Costa

Version 2 posted 03 June 2021

461

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Theoretical and Computational Chemistry

Working Paper

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Javad Noroozi, William Smith

Version 1 posted 17 July 2020

641

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Theoretical and Computational Chemistry

Working Paper

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Javad Noroozi, William Smith

Version 1 posted 06 December 2019

2,101

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Theoretical and Computational Chemistry

Working Paper

Calculated hydration free energies become less accurate with increases in molecular weight

Stefan Ivanov

Version 1 posted 25 March 2024

98

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Refine Search

11 results in Hydration Free Energy in Keywords: Hydration Free Energy

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Unexpected Trends in the Hydrophobicity of Fluorinated Amino Acids Reflect Competing Changes in Polarity and Conformation

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point-Charges

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Calculated hydration free energies become less accurate with increases in molecular weight

11 results in Keywords: Hydration Free Energy