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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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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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Advancing Drug Discovery through Enhanced Free Energy Calculations

Accounts of chemical research, 2017-07, Vol.50 (7), p.1625-1632

2017

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The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling

Proteins, structure, function, and bioinformatics, 2011-10, Vol.79 (10), p.2794-2812

2011

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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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Comparison of multiple Amber force fields and development of improved protein backbone parameters

Proteins, structure, function, and bioinformatics, 2006-11, Vol.65 (3), p.712-725

2006

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Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring

Journal of chemical information and modeling, 2014-07, Vol.54 (7), p.1932-1940

2014

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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Journal of the American Chemical Society, 2015-02, Vol.137 (7), p.2695-2703

2015

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Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability—Large-Scale Validation of MD-Based Relative Free Energy Calculations

Journal of molecular biology, 2017-04, Vol.429 (7), p.948-963

2017

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Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2990-2998

2016

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A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2577-2585

2017

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Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

Journal of the American Chemical Society, 2008-03, Vol.130 (9), p.2817-2831

2008

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Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization

Proteins, structure, function, and bioinformatics, 2012-03, Vol.80 (3), p.871-883

2012

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Motifs for Molecular Recognition Exploiting Hydrophobic Enclosure in Protein-Ligand Binding

Proceedings of the National Academy of Sciences - PNAS, 2007-01, Vol.104 (3), p.808-813

2007

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Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery

Journal of chemical theory and computation, 2017-01, Vol.13 (1), p.42-54

2017

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Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1

Journal of molecular biology, 2017-04, Vol.429 (7), p.930-947

2017

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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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WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4364-4384

2016

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Auf stürmischer See an Bord gehen: 6 Tipps für ein gelungenes Einarbeiten und Einweisen neuer Mitarbeiter in Corona‐Zeiten

CITplus, 2021-03, Vol.24 (3), p.6-7

Abel, Robert

2021

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Auf stürmischer See an Bord gehen

CITplus, 2021-03, Vol.24 (3), p.6-7

Abel, Robert

2021

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Lead optimization mapper: automating free energy calculations for lead optimization

Journal of computer-aided molecular design, 2013-09, Vol.27 (9), p.755-770

2013

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Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases

ChemMedChem, 2011-06, Vol.6 (6), p.1049-1066

2011

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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Communications chemistry, 2023-10, Vol.6 (1), p.222-222, Article 222

2023

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Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

Communications biology, 2018-01, Vol.1 (1), p.70-70, Article 70

2018

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Protein Side-Chain Dynamics and Residual Conformational Entropy

Journal of the American Chemical Society, 2009-01, Vol.131 (2), p.615-622

2009

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

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

Advancing Drug Discovery through Enhanced Free Energy Calculations

The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling

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

Comparison of multiple Amber force fields and development of improved protein backbone parameters

Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability—Large-Scale Validation of MD-Based Relative Free Energy Calculations

Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations

A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations

Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization

Motifs for Molecular Recognition Exploiting Hydrophobic Enclosure in Protein-Ligand Binding

Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery

Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1

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

WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking

Auf stürmischer See an Bord gehen: 6 Tipps für ein gelungenes Einarbeiten und Einweisen neuer Mitarbeiter in Corona‐Zeiten

Auf stürmischer See an Bord gehen

Lead optimization mapper: automating free energy calculations for lead optimization

Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

Protein Side-Chain Dynamics and Residual Conformational Entropy

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