David F Hahn

ORCID

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 14

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

Living journal of computational molecular science

F1000Research

ETH-Bereich Hochschulen

This page only lists publications with an associated author ORCID identifier.

Affiliation History

ETH-Bereich Hochschulen Jun 01 2015

Switzerland

Research Assistant :: Chemistry

Publications

David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling (2024)
Mary Pitman, David F Hahn, Gary John Tresadern, David L Mobley
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough. Journal of chemical information and modeling (2023)
Hannah M Baumann, Eric C Dybeck, Christopher L McClendon, Frank C Pickard, Vytautas Gapsys, Laura Pérez-Benito, David F Hahn, Gary John Tresadern, Alan M Mathiowetz, David L Mobley
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach. Journal of chemical theory and computation (2023)
Simon Boothroyd, Pavan Kumar Behara, Owen C Madin, David F Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R Wagner, Joshua T Horton, David L Dotson, Matthew W Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J Cole, Michael K Gilson, John D Chodera, Christopher I Bayly, Michael R Shirts, David L Mobley
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of chemical theory and computation (2023)
David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, John D Chodera, Antonia S J S Mey, David L Mobley, Laura Perez Benito, Christina E M Schindler, Gary John Tresadern, Gregory L Warren
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]. Living journal of computational molecular science 4 (1) (2022)
Si Zhang, David F Hahn, Michael R Shirts, Vincent A Voelz
Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies. Journal of chemical theory and computation 17 (10) (2021)
Yudong Qiu, Daniel G A Smith, Simon Boothroyd, Hyesu Jang, David F Hahn, Jeffrey Wagner, Caitlin C Bannan, Trevor Gokey, Victoria T Lim, Chaya D Stern, Andrea Rizzi, Bryon Tjanaka, Gary John Tresadern, Xavier Lucas, Michael R Shirts, Michael K Gilson, John D Chodera, Christopher I Bayly, David L Mobley, Lee-Ping Wang
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field. Journal of chemical theory and computation 17 (10) (2021)
Benjamin Ries, Stephanie M Linker, David F Hahn, Gerhard König, Sereina Riniker
Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. Journal of chemical information and modeling 61 (2) (2021)
David F Hahn, Rhiannon A Zarotiadis, Philippe H Hünenberger
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. Journal of chemical theory and computation 16 (4) (2020)
Victoria T Lim, David F Hahn, Gary John Tresadern, Christopher I Bayly, David L Mobley
Benchmark assessment of molecular geometries and energies from small molecule force fields. F1000Research 9 (2020)
Marina P Oliveira, Maurice Andrey, Salomé R Rieder, Leyla Kern, David F Hahn, Sereina Riniker, Bruno A C Horta, Philippe H Hünenberger
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes. Journal of chemical theory and computation 16 (12) (2020)

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Publication Activity (10 Years)

Top Topics

Top Venues

David F Hahn