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Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

Journal of computer-aided molecular design, 2010-06, Vol.24 (6-7), p.591-604

2010

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ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers

Journal of chemical information and modeling, 2010-04, Vol.50 (4), p.534-546

2010

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Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules

Journal of computer-aided molecular design, 2007-12, Vol.21 (12), p.681-691

2007

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Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors

Journal of chemical theory and computation, 2013-02, Vol.9 (2), p.1282-1293

2013

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Computer simulation of surfactant solutions

Current opinion in colloid & interface science, 2000-03, Vol.5 (1), p.101-110

2000

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Simulations of Phospholipids Using a Coarse Grain Model

The journal of physical chemistry. B, 2001-10, Vol.105 (40), p.9785-9792

2001

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Macrocycle Conformational Sampling with MacroModel

Journal of chemical information and modeling, 2014-10, Vol.54 (10), p.2680-2696

2014

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Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor

Journal of the American Chemical Society, 2013-06, Vol.135 (23), p.8749-8759

2013

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Simulation of Diblock Copolymer Self-Assembly, Using a Coarse-Grain Model

The journal of physical chemistry. B, 2004-06, Vol.108 (24), p.8153-8160

2004

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Epik: pKa and Protonation State Prediction through Machine Learning

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2380-2388

2023

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Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed formulations

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (3), p.1768-178

2023

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A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3881-3897

2017

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Epik: p K a and Protonation State Prediction through Machine Learning

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2380-2388

2023

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Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2015-08, Vol.119 (33), p.10390-10398

2015

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Capturing the multiscale dynamics of membrane protein complexes with all-atom, mixed-resolution, and coarse-grained models

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (13), p.9181-9188

2017

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Molecular-Level Examination of Amorphous Solid Dispersion Dissolution

Molecular pharmaceutics, 2021-11, Vol.18 (11), p.3999-4014

2021

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A Coarse Grain Model for Phospholipid Simulations

The journal of physical chemistry. B, 2001-05, Vol.105 (19), p.4464-4470

2001

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Revolutionary Christianity: The 1966 South American Lectures by John Howard Yoder, and: John Howard Yoder: Spiritual Writings by John Howard Yoder (review)

Journal of the Society of Christian Ethics, 2015, Vol.35 (2), p.210-213

Shelley, John C

2015

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Surfactant Aggregation at a Hydrophobic Surface

The journal of physical chemistry. B, 1998-08, Vol.102 (33), p.6318-6322

1998

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Comments on the Article “Evaluation of pK a Estimation Methods on 211 Druglike Compounds”

Journal of chemical information and modeling, 2011-01, Vol.51 (1), p.102-104

2011

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Ligand-Dependent Activation and Deactivation of the Human Adenosine A2A Receptor

Journal of the American Chemical Society, 2013-06, Vol.135 (23), p.8749-8759

2013

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Computer simulation studies of biomembranes using a coarse grain model

Computer physics communications, 2002-08, Vol.147 (1), p.1-6

2002

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Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model

The journal of physical chemistry. B, 2003-12, Vol.107 (50), p.13911-13917

2003

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Ligand-Dependent Activation and Deactivation of the Human Adenosine A 2A Receptor

Journal of the American Chemical Society, 2013-06, Vol.135 (23), p.8749-8759

2013

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Molecular Dynamics Study of the Effect of Surfactant on a Biomembrane

The journal of physical chemistry. B, 2001-06, Vol.105 (25), p.5979-5986

2001

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Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers

Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules

Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors

Computer simulation of surfactant solutions

Simulations of Phospholipids Using a Coarse Grain Model

Macrocycle Conformational Sampling with MacroModel

Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor

Simulation of Diblock Copolymer Self-Assembly, Using a Coarse-Grain Model

Epik: pKa and Protonation State Prediction through Machine Learning

Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed formulations

A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution

Epik: p K a and Protonation State Prediction through Machine Learning

Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulations

Capturing the multiscale dynamics of membrane protein complexes with all-atom, mixed-resolution, and coarse-grained models

Molecular-Level Examination of Amorphous Solid Dispersion Dissolution

A Coarse Grain Model for Phospholipid Simulations

Revolutionary Christianity: The 1966 South American Lectures by John Howard Yoder, and: John Howard Yoder: Spiritual Writings by John Howard Yoder (review)

Surfactant Aggregation at a Hydrophobic Surface

Comments on the Article “Evaluation of pK a Estimation Methods on 211 Druglike Compounds”

Ligand-Dependent Activation and Deactivation of the Human Adenosine A2A Receptor

Computer simulation studies of biomembranes using a coarse grain model

Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model

Ligand-Dependent Activation and Deactivation of the Human Adenosine A 2A Receptor

Molecular Dynamics Study of the Effect of Surfactant on a Biomembrane

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