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Theoretical and Computational Chemistry

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

Andreia Fortuna, Paulo J. Costa

215

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Theoretical and Computational Chemistry

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

Stefan Ivanov

551

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Theoretical and Computational Chemistry

Physics-based Machine Learning to Predict Hydration Free Energies for Small Molecules with a minimal number of descriptors: Interpretable and Accurate

Ajeet Kumar Yadav, Marvin V. Prakash, Pradipta Bandyopadhyay

285

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Physical Chemistry

Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study

Bailey Hanson, Madelyn Smith, Pengfei Li

185

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Theoretical and Computational Chemistry

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

951

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Physical Chemistry

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

João R. Robalo, Ana Vila Verde

966

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Theoretical and Computational Chemistry

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

Javad Noroozi, William Smith

787

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Theoretical and Computational Chemistry

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

Javad Noroozi, William Smith

2,137

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Theoretical and Computational Chemistry

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

Andreia Fortuna, Paulo J. Costa

567

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Theoretical and Computational Chemistry

A Polarizable Cationic Dummy Metal Ion Model

Ali Rahnamoun, Kurt A. O'Hearn, Mehmet Cagri Kaymak, Zhen Li, Kenneth M. Merz, Jr., Hasan Metin Aktulga

387

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13 results in Hydration Free Energy in Keywords: Hydration Free Energy

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

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

Physics-based Machine Learning to Predict Hydration Free Energies for Small Molecules with a minimal number of descriptors: Interpretable and Accurate

Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study

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

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

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

A Polarizable Cationic Dummy Metal Ion Model

13 results in Keywords: Hydration Free Energy