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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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Engineered factor Xa variants retain procoagulant activity independent of direct factor Xa inhibitors

Nature communications, 2017-09, Vol.8 (1), p.528-10, Article 528

2017

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A QM/MM Derived Polarizable Water Model for Molecular Simulation

Molecules (Basel, Switzerland), 2018-11, Vol.23 (12), p.3131

2018

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The GROMOS software for biomolecular simulation: GROMOS05

Journal of computational chemistry, 2005-12, Vol.26 (16), p.1719-1751

2005

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Biomolecular Modeling: Goals, Problems, Perspectives

Angewandte Chemie (International ed.), 2006-06, Vol.45 (25), p.4064-4092

2006

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An anti-tuberculosis compound screen using a zebrafish infection model identifies an aspartyl-tRNA synthetase inhibitor

Disease models & mechanisms, 2021-12, Vol.14 (12)

2021

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Genetic Control and Evolution of Anthocyanin Methylation

Plant physiology (Bethesda), 2014-07, Vol.165 (3), p.962-977

2014

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The Role of c-Met as a Biomarker and Player in Innate and Acquired Resistance in Non-Small-Cell Lung Cancer: Two New Mutations Warrant Further Studies

Molecules (Basel, Switzerland), 2019-12, Vol.24 (24), p.4443

2019

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OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Journal of computer-aided molecular design, 2023-08, Vol.37 (8), p.357-371

2023

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Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

PloS one, 2019-05, Vol.14 (5), p.e0217292

2019

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CYP 2D6 binding affinity predictions using multiple ligand and protein conformations

International journal of molecular sciences, 2013-12, Vol.14 (12), p.24514-24530

2013

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Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation

PloS one, 2015-11, Vol.10 (11), p.e0142232

2015

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Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations

Frontiers in molecular biosciences, 2020-06, Vol.7, p.114-114

2020

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Polarisable force fields: what do they add in biomolecular simulations?

Current opinion in structural biology, 2020-04, Vol.61, p.182-190

2020

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Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1875-1883

2019

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Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration

The journal of physical chemistry. B, 2020-03, Vol.124 (9), p.1628-1636, Article acs.jpcb.9b10903

2020

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Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

Journal of molecular modeling, 2016, Vol.22 (1), p.31, Article 31

2016

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A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.4018-4033

2019

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Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

Algorithms for molecular biology, 2019-02, Vol.14 (1), p.1-1, Article 1

2019

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Towards automated binding affinity prediction using an iterative linear interaction energy approach

International journal of molecular sciences, 2014-01, Vol.15 (1), p.798-816

2014

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Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation

Journal of chemical theory and computation, 2020-02, Vol.16 (2), p.1300-1310

2020

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eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Journal of cheminformatics, 2017-11, Vol.9 (1), p.58-13, Article 58

2017

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Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1499-1509

2007

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Covalent Proteomimetic Inhibitor of the Bacterial FtsQB Divisome Complex

Journal of the American Chemical Society, 2022-08, Vol.144 (33), p.15303-15313

2022

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

Engineered factor Xa variants retain procoagulant activity independent of direct factor Xa inhibitors

A QM/MM Derived Polarizable Water Model for Molecular Simulation

The GROMOS software for biomolecular simulation: GROMOS05

Biomolecular Modeling: Goals, Problems, Perspectives

An anti-tuberculosis compound screen using a zebrafish infection model identifies an aspartyl-tRNA synthetase inhibitor

Genetic Control and Evolution of Anthocyanin Methylation

The Role of c-Met as a Biomarker and Player in Innate and Acquired Resistance in Non-Small-Cell Lung Cancer: Two New Mutations Warrant Further Studies

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

CYP 2D6 binding affinity predictions using multiple ligand and protein conformations

Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation

Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations

Polarisable force fields: what do they add in biomolecular simulations?

Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model

Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation

Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

Towards automated binding affinity prediction using an iterative linear interaction energy approach

Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation

eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization

Mutation in KERA identified by linkage analysis and targeted resequencing in a pedigree with premature atherosclerosis

Covalent Proteomimetic Inhibitor of the Bacterial FtsQB Divisome Complex

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