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David F Hahn

12PUBLICATIONS
38CO-AUTHORS
Biomolecular modelling and designCheminformatics and quantitative structure-activity relationshipsOrganic chemical synthesisBioinformatic methods developmentComputational chemistry
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Journal

Publications (12)

Sort by Publication Date:
|Jun 19, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions.

David F Hahn, Vytautas Gapsys, Bert L de Groot

|Jul 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach.

Hannah M Baumann, Eric Dybeck, Christopher L McClendon

|May 11, 2023
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.

Simon Boothroyd, Pavan Kumar Behara, Owen C Madin

|Mar 06, 2023
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough.

Mary Pitman, David F Hahn, Gary Tresadern

|Nov 16, 2022
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1].

David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald

|Sep 22, 2021
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.

Yudong Qiu, Daniel G A Smith, Simon Boothroyd

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Frequent Collaborators

8 joint publications

David L Mobley

7 joint publications

Gary Tresadern

4 joint publications

Michael R Shirts

4 joint publications

John D Chodera

2 joint publications

Philippe H Hünenberger

2 joint publications

Sereina Riniker

2 joint publications

Michael K Gilson

2 joint publications

Victoria T Lim

2 joint publications

Antonia S J S Mey

2 joint publications

Hannah E Bruce Macdonald

Frequent Collaborators

8 joint publications

David L Mobley

7 joint publications

Gary Tresadern

4 joint publications

Michael R Shirts

4 joint publications

John D Chodera

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