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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1863-1874

2019

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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4291-4300

2021

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gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

Journal of chemical theory and computation, 2021-10, Vol.17 (10), p.6281-6291

2021

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Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1314-1319

2022

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Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5834-5845

2018

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Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4250-4261

2021

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A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4220-4225

2015

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Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1034-1043

2017

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.281-296

2016

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Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2703-2715

2020

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Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1983-1995

2019

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Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.4015-4024

2016

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0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5340-5359

2015

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Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2906-2916

2016

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Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.6201-6212

2016

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Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B‑DNA

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5723-5736

2015

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Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5567-5582

2018

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Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

Journal of chemical theory and computation, 2022-05, Vol.18 (5), p.3174-3189

2022

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Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.525-537

2021

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Automated Transition State Search and Its Application to Diverse Types of Organic Reactions

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5780-5797

2017

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Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2272-2284

2016

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Solvation Entropy Made Simple

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3204-3214

Garza, Alejandro J

2019

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Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.5155-5164

2021

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Machine Learning-Guided Approach for Studying Solvation Environments

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.633-642

2020

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Solvated Nuclear–Electronic Orbital Structure and Dynamics

Journal of chemical theory and computation, 2022-02, Vol.18 (3)

2022

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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules

Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules

Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B‑DNA

Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions

Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

Solvation Entropy Made Simple

Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

Machine Learning-Guided Approach for Studying Solvation Environments

Solvated Nuclear–Electronic Orbital Structure and Dynamics

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