David Hahn

Janssen Pharmaceutica NV

Belgium

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Articles (11)

Year:

2024

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2023

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2023

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2023

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2022

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2021

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2021

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2021

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2020

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2020

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2020

Collaborators (4)

Antonia S. J. S. Mey

University of Edinburgh

UNITED KINGDOM

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David Mobley

Professor

University of California, Irvine

UNITED STATES

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Vincent Voelz

Associate Professor

Temple University

UNITED STATES

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Daniel Cole

Lecturer in computational medicinal chemistry

Newcastle University

UNITED KINGDOM

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David Hahn

Research Interests

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Articles (11)

Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Benchmark assessment of molecular geometries and energies from small molecule force fields

The Conveyor Belt Umbrella Sampling (CBUS) Scheme: Principle and Application to the Calculation of the Absolute Binding Free Energies of Alkali Cations to Crown Ethers

Collaborators (4)

Antonia S. J. S. Mey

David Mobley

Vincent Voelz

Daniel Cole

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