Stefan Boresch

Institute of Applied Physics — UA

Biochemistry, Genetics and Molecular Biology · Life Sciences

37h-index12.8kcitations90works7.92yr avg
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Research Topics

Protein Structure and Dynamics(48), Spectroscopy and Quantum Chemical Studies(46), Advanced Chemical Physics Studies(15), Machine Learning in Materials Science(15), Computational Drug Discovery Methods(12)

Publications90 total

Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23
Journal of Chemical Theory and Computation·2025Open Access
Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials
The Journal of Physical Chemistry Letters·2025· 1 citedOpen Access
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23
2025· 1 citedOpen Access
Transferable Neural Network Potentials and Condensed Phase Properties
Journal of Chemical Information and Modeling·2025· 3 citedOpen Access
Optimizing Absolute Binding Free Energy Calculations for Production Usage
Journal of Chemical Theory and Computation·2025· 6 cited
Condensed phase properties and transferable neural network potentials
2025Open Access
Architecture independent absolute solvation free energy calculations with neural network potentials
2025· 2 citedOpen Access
Condensed phase properties and transferable neural network potentials
2025· 1 citedOpen Access
Optimizing Absolute Binding Free Energy Calculations for Production Usage
2025· 2 citedOpen Access
Optimizing Absolute Binding Free Energy calculations for production usage
2025· 1 citedOpen Access
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
The Journal of Physical Chemistry B·2024· 80 citedOpen Access
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential
The Journal of Physical Chemistry B·2024· 14 citedOpen Access
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations
Journal of Chemical Information and Modeling·2024· 10 citedOpen Access
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
Journal of Chemical Theory and Computation·2024· 13 cited
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
2024Open Access
On analytical corrections for restraints in absolute binding free energy calculations
2024· 1 citedOpen Access
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential
2024Open Access
On analytical corrections for restraints in absolute binding free energy calculations
2023· 1 citedOpen Access
On analytical corrections for restraints in absolute binding free energy calculations
2023· 3 citedOpen Access
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential
2023· 1 citedOpen Access
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Frequent Co-authors

Othmar Steinhauser(13), H. Lee Woodcock(10), Martin Karplus(8), Phillip S. Hudson(7), Gerhard König(6), Peter Höchtl(5), Stefan Brückner(5), Christian Schröder(4), Fiona L. Kearns(4), Bernard R. Brooks(3), Marcus Wieder(3), Charles L. Brooks(2), Alexander D. MacKerell(2), Lennart Nilsson(2), Benoı̂t Roux(2), Georgios Archontis(2), Amedeo Caflisch(2), Qiang Cui(2), Michael Feig(2), Milan Hodošček(2)