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Theoretical and Computational Chemistry

Working Paper

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

Si Zhang, David Hahn, Michael R. Shirts, Vincent Voelz

Version 1 posted 26 May 2021

411

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Theoretical and Computational Chemistry

Working Paper

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly, David Mobley

Version 2 posted 13 August 2020

1,403

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1

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Catalysis

Working Paper

Investigation of the structure of atomically dispersed NiNx sites in Ni, N-doped carbon electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations

David M. Koshy, Md Delowar Hossain, Ryo MASUDA, Yoshitaka Yoda, Leland B. Gee, Kabir Abiose, Huaxin Gong, Ryan C. Davis, Makoto Seto, Alessandro Gallo, Christopher Hahn, Michal Bajdich, Zhenan Bao, Thomas Jaramillo

Version 1 posted 25 April 2022

643

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Theoretical and Computational Chemistry

Working Paper

Broadening the scope of binding free energy calculations using a Separated Topologies approach

Hannah M. Baumann, Eric Dybeck, Christopher Lee McClendon, Frank C. Pickard IV, Vytautas Gapsys, Laura Pérez-Benito, David F. Hahn, Gary Tresadern, Alan M. Mathiowetz, David L. Mobley

Version 1 posted 10 March 2023

844

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2

Citations

Energy

Working Paper

Layered High-Entropy Oxide Structures for Reversible Energy Storage

Junbo Wang, Yanyan Cui, Qingsong Wang, Kai Wang, Xiaohui Wang, David Stenzel, Abhishek Sarkar, Subramshu S. Bhattacharya, Robert Kruk, Horst Hahn, Torsten Brezesinski, Ben Breitung

Version 1 posted 03 February 2020

847

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,368

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Collaborative assessment of molecular geometries and energies from the Open Force Field

Lorenzo D'Amore, David Hahn, David Dotson, Joshua Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David Mobley, Arjun Narayanan, Christina Schindler, William Swope, Pieter in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern

Version 1 posted 04 November 2022

443

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Biological and Medicinal Chemistry

Working Paper

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

Mary Pitman, David Hahn, Gary Tresadern, David Mobley

Version 1 posted 02 December 2022

705

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Theoretical and Computational Chemistry

Working Paper

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Yuriy Khalak, Gary Tresadern, David F. Hahn, Bert L. de Groot, Vytautas Gapsys

Version 1 posted 13 July 2022

492

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Theoretical and Computational Chemistry

Working Paper

Current state of open source force fields in protein-ligand binding affinity predictions

David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary J. Tresadern

Version 1 posted 29 August 2023

1,617

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12 results in David Hahn in Authors: David Hahn

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

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Investigation of the structure of atomically dispersed NiNx sites in Ni, N-doped carbon electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations

Broadening the scope of binding free energy calculations using a Separated Topologies approach

Layered High-Entropy Oxide Structures for Reversible Energy Storage

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Collaborative assessment of molecular geometries and energies from the Open Force Field

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

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Current state of open source force fields in protein-ligand binding affinity predictions

12 results in Authors: David Hahn