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Geometry optimization made simple with translation and rotation coordinates

The Journal of chemical physics, 2016-06, Vol.144 (21), p.214108-214108

2016

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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

PLoS computational biology, 2017-07, Vol.13 (7), p.e1005659-e1005659

2017

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Building Force Fields: An Automatic, Systematic, and Reproducible Approach

The journal of physical chemistry letters, 2014-06, Vol.5 (11), p.1885-1891

2014

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Probing the mechanisms of drug release from amorphous solid dispersions in medium-soluble and medium-insoluble carriers

Journal of controlled release, 2015-08, Vol.211, p.85-93

2015

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A model for the diffuse attenuation coefficient of downwelling irradiance

Journal of Geophysical Research - Oceans, 2005-02, Vol.110 (C2), p.C02016-n/a

2005

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SARS-CoV-2 and MERS-CoV Spike Protein Binding Studies Support Stable Mimic of Bound 9- O -Acetylated Sialic Acids

Molecules (Basel, Switzerland), 2022-08, Vol.27 (16), p.5322

2022

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Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15

The journal of physical chemistry. B, 2017-04, Vol.121 (16), p.4023-4039

2017

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A Mechanistic Model for Predicting the Physical Stability of Amorphous Solid Dispersions

Journal of pharmaceutical sciences, 2021-04, Vol.110 (4), p.1495-1512

2021

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Large earthquakes create vertical permeability by breaching aquitards

Water resources research, 2016-08, Vol.52 (8), p.5923-5937

2016

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Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-10, Vol.126 (42), p.7566-7577

2022

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Discovering chemistry with an ab initio nanoreactor

Nature chemistry, 2014-12, Vol.6 (12), p.1044

2014

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Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

The journal of physical chemistry. B, 2015-07, Vol.119 (29), p.9423-9437

2015

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Improving Current ON/OFF Ratio and Subthreshold Swing of Schottky- Gate AlGaN/GaN HEMTs by Postmetallization Annealing

IEEE transactions on electron devices, 2020-07, Vol.67 (7), p.2760-2764

2020

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Autism-related KLHL17 and SYNPO act in concert to control activity-dependent dendritic spine enlargement and the spine apparatus

PLoS biology, 2023-08, Vol.21 (8), p.e3002274-e3002274

2023

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Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.638-649

2016

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The automated optimisation of a coarse-grained force field using free energy data

Physical chemistry chemical physics : PCCP, 2021-11, Vol.23 (43), p.24842-24851

2021

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What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?

Inorganic chemistry, 2014-07, Vol.53 (13), p.6386-6397

2014

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Acid−Base Mechanism for Ruthenium Water Oxidation Catalysts

Inorganic chemistry, 2010-05, Vol.49 (10), p.4543-4553

2010

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Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

Communications chemistry, 2020-01, Vol.3 (1), Article 44

2020

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A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

Journal of chemical theory and computation, 2012-02, Vol.8 (2), p.610-617

2012

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The diabatic picture of electron transfer, reaction barriers, and molecular dynamics

Annual review of physical chemistry, 2010-01, Vol.61 (1), p.149-170

2010

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Effect of Compressive Stress on Copper Bonding Quality and Bonding Mechanisms in Advanced Packaging

Materials, 2024-05, Vol.17 (10), p.2236

2024

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Description, reliability and utility of a ground-reaction-force triggered protocol for precise delivery of unilateral trip-like perturbations during gait

PloS one, 2023-04, Vol.18 (4), p.e0284384-e0284384

2023

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Effects of Different Extraction Methods on Vanilla Aroma

Molecules (Basel, Switzerland), 2022-07, Vol.27 (14), p.4593

2022

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Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

The journal of physical chemistry. B, 2019-08, Vol.123 (32), p.7061-7073

2019

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Geometry optimization made simple with translation and rotation coordinates

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

Probing the mechanisms of drug release from amorphous solid dispersions in medium-soluble and medium-insoluble carriers

A model for the diffuse attenuation coefficient of downwelling irradiance

SARS-CoV-2 and MERS-CoV Spike Protein Binding Studies Support Stable Mimic of Bound 9- O -Acetylated Sialic Acids

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15

A Mechanistic Model for Predicting the Physical Stability of Amorphous Solid Dispersions

Large earthquakes create vertical permeability by breaching aquitards

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

Discovering chemistry with an ab initio nanoreactor

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

Improving Current ON/OFF Ratio and Subthreshold Swing of Schottky- Gate AlGaN/GaN HEMTs by Postmetallization Annealing

Autism-related KLHL17 and SYNPO act in concert to control activity-dependent dendritic spine enlargement and the spine apparatus

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

The automated optimisation of a coarse-grained force field using free energy data

What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?

Acid−Base Mechanism for Ruthenium Water Oxidation Catalysts

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

The diabatic picture of electron transfer, reaction barriers, and molecular dynamics

Effect of Compressive Stress on Copper Bonding Quality and Bonding Mechanisms in Advanced Packaging

Description, reliability and utility of a ground-reaction-force triggered protocol for precise delivery of unilateral trip-like perturbations during gait

Effects of Different Extraction Methods on Vanilla Aroma

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

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