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The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant

Journal of chemical information and modeling, 2012-08, Vol.52 (8), p.2079-2088

2012

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Toward Interpretable Machine Learning Models for Materials Discovery

Advanced intelligent systems, 2019-12, Vol.1 (8), p.n/a

2019

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Retrospective analysis of the potential use of virtual control groups in preclinical toxicity assessment using the eTOX database

Regulatory toxicology and pharmacology, 2023-02, Vol.138, p.105309, Article 105309

2023

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Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration

Journal of the American Chemical Society, 2011-08, Vol.133 (33), p.13081-13092

2011

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A Large-Scale Test of Free-Energy Simulation Estimates of Protein–Ligand Binding Affinities

Journal of chemical information and modeling, 2014-10, Vol.54 (10), p.2794-2806

2014

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Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach

Journal of molecular modeling, 2014-06, Vol.20 (6), p.2273-2273, Article 2273

2014

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A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections

Journal of computational chemistry, 2012-05, Vol.33 (12), p.1179-1189

2012

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Discovery of synergistic material-topography combinations to achieve immunomodulatory osteoinductive biomaterials using a novel in vitro screening method: The ChemoTopoChip

Biomaterials, 2021-04, Vol.271, p.120740-120740, Article 120740

2021

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Prediction of Broad-Spectrum Pathogen Attachment to Coating Materials for Biomedical Devices

ACS applied materials & interfaces, 2018-01, Vol.10 (1), p.139-149

2018

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Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies

Journal of computer-aided molecular design, 2014-04, Vol.28 (4), p.375-400

2014

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Can MM/GBSA calculations be sped up by system truncation?

Journal of computational chemistry, 2018-03, Vol.39 (7), p.361-372

2018

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Can the protonation state of histidine residues be determined from molecular dynamics simulations?

Computational and Theoretical Chemistry, 2012-11, Vol.1000, p.75-84

2012

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Statistical analysis of preclinical inter-species concordance of histopathological findings in the eTOX database

Regulatory toxicology and pharmacology, 2023-02, Vol.138, p.105308, Article 105308

2023

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Binding affinities in the SAMPL3 trypsin and host–guest blind tests estimated with the MM/PBSA and LIE methods

Journal of computer-aided molecular design, 2012-05, Vol.26 (5), p.527-541

2012

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The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant

Toward Interpretable Machine Learning Models for Materials Discovery

Retrospective analysis of the potential use of virtual control groups in preclinical toxicity assessment using the eTOX database

Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration

A Large-Scale Test of Free-Energy Simulation Estimates of Protein–Ligand Binding Affinities

Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach

A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections

Discovery of synergistic material-topography combinations to achieve immunomodulatory osteoinductive biomaterials using a novel in vitro screening method: The ChemoTopoChip

Prediction of Broad-Spectrum Pathogen Attachment to Coating Materials for Biomedical Devices

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies

Can MM/GBSA calculations be sped up by system truncation?

Can the protonation state of histidine residues be determined from molecular dynamics simulations?

Statistical analysis of preclinical inter-species concordance of histopathological findings in the eTOX database

Binding affinities in the SAMPL3 trypsin and host–guest blind tests estimated with the MM/PBSA and LIE methods

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