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Accuracy limit of rigid 3-point water models

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074501-074501

2016

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Building Water Models: A Different Approach

The journal of physical chemistry letters, 2014-11, Vol.5 (21), p.3863-3871

2014

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Water models for biomolecular simulations

Wiley interdisciplinary reviews. Computational molecular science, 2018-03, Vol.8 (2), p.e1347-n/a

2018

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General Purpose Water Model Can Improve Atomistic Simulations of Intrinsically Disordered Proteins

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2620-2634

2019

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Melting Points of OPC and OPC3 Water Models

ACS omega, 2020-10, Vol.5 (39), p.25087-25094

2020

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Point charges optimally placed to represent the multipole expansion of charge distributions

PloS one, 2013-07, Vol.8 (7), p.e67715-e67715

2013

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Reducing the Secondary Structure Bias in the Generalized Born Model via R6 Effective Radii

Journal of chemical theory and computation, 2010-12, Vol.6 (12), p.3613-3630

2010

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Why Computed Protein Folding Landscapes Are Sensitive to the Water Model

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.625-636

2019

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Fast Polarizable Water Model for Atomistic Simulations

Journal of chemical theory and computation, 2022-10, Vol.18 (10), p.6324-6333

2022

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Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA

Journal of chemical theory and computation, 2024-10, Vol.20 (19), p.8724-8739

2024

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Stretching of Long Double-Stranded DNA and RNA Described by the Same Approach

Journal of chemical theory and computation, 2022-06, Vol.18 (6), p.3911-3920

2022

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Implicit Solvent Model for Million-Atom Atomistic Simulations: Insights into the Organization of 30-nm Chromatin Fiber

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5946-5959

2016

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Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains

The journal of physical chemistry. B, 2024-06, Vol.128 (24), p.5855-5873

2024

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Similarities and Differences between Na+ and K+ Distributions around DNA Obtained with Three Popular Water Models

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7246-7259

2021

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AmberTools

Journal of chemical information and modeling, 2023-10, Vol.63 (20), p.6183-6191

2023

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Protein–Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4450-4459

2015

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Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies

Journal of chemical information and modeling, 2017-10, Vol.57 (10), p.2505-2513

2017

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Multidimensional Global Optimization and Robustness Analysis in the Context of Protein–Ligand Binding

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4669-4684

2020

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Why Na+ has higher propensity than K+ to condense DNA in a crowded environment

The Journal of chemical physics, 2023-10, Vol.159 (14)

2023

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Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models

The journal of physical chemistry. B, 2012-08, Vol.116 (32), p.9776-9783

2012

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Accuracy Comparison of Generalized Born Models in the Calculation of Electrostatic Binding Free Energies

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1656-1670

2018

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Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment

Journal of chemical theory and computation, 2024-01, Vol.20 (1), p.396-410

2024

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Explicit ions/implicit water generalized Born model for nucleic acids

The Journal of chemical physics, 2018-05, Vol.148 (19), p.195101-195101

2018

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Efficient Computation of the Total Solvation Energy of Small Molecules via the R6 Generalized Born Model

Journal of chemical theory and computation, 2012-07, Vol.8 (7), p.2404-2411

2012

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A Closed-Form, Analytical Approximation for Apparent Surface Charge and Electric Field of Molecules

ACS omega, 2022-08, Vol.7 (30), p.26123-26136

2022

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Accuracy limit of rigid 3-point water models

Building Water Models: A Different Approach

Water models for biomolecular simulations

General Purpose Water Model Can Improve Atomistic Simulations of Intrinsically Disordered Proteins

Melting Points of OPC and OPC3 Water Models

Point charges optimally placed to represent the multipole expansion of charge distributions

Reducing the Secondary Structure Bias in the Generalized Born Model via R6 Effective Radii

Why Computed Protein Folding Landscapes Are Sensitive to the Water Model

Fast Polarizable Water Model for Atomistic Simulations

Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA

Stretching of Long Double-Stranded DNA and RNA Described by the Same Approach

Implicit Solvent Model for Million-Atom Atomistic Simulations: Insights into the Organization of 30-nm Chromatin Fiber

Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains

Similarities and Differences between Na+ and K+ Distributions around DNA Obtained with Three Popular Water Models

AmberTools

Protein–Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation

Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies

Multidimensional Global Optimization and Robustness Analysis in the Context of Protein–Ligand Binding

Why Na+ has higher propensity than K+ to condense DNA in a crowded environment

Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models

Accuracy Comparison of Generalized Born Models in the Calculation of Electrostatic Binding Free Energies

Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment

Explicit ions/implicit water generalized Born model for nucleic acids

Efficient Computation of the Total Solvation Energy of Small Molecules via the R6 Generalized Born Model

A Closed-Form, Analytical Approximation for Apparent Surface Charge and Electric Field of Molecules

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