Stefan Boresch

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 19

Top Venues

The journal of physical chemistry. B

Journal of chemical theory and computation

Journal of chemical information and modeling

Molecules (Basel, Switzerland)

University of Vienna

Harvard University (PHD)

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

Affiliation History

University of Vienna

Austria

Professor :: Faculty of Chemistry

University of Vienna

Austria

Associate Professor :: Faculty of Chemistry

ISIS

France

Guest Professor

University of Vienna

Austria

Universitätsassistent :: Theoretische Chemie

Education History

Harvard University

United States

PHD :: Chemistry and Chemical Biology

Publications

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation (2024)
Stefan Boresch
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations. Journal of chemical information and modeling 64 (9) (2024)
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation 20 (7) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B (2024)
Stefan Boresch
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations. Journal of chemical information and modeling 64 (9) (2024)
Stefan Boresch
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations. Journal of chemical information and modeling (2024)
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Stefan Boresch
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations. Journal of chemical information and modeling 64 (9) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B 128 (28) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B 128 (28) (2024)
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P F Wood, Marcus Wieder, Stefan Boresch
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. The journal of physical chemistry. B 128 (28) (2024)
Johannes Karwounopoulos, Åsmund Kaupang, Marcus Wieder, Stefan Boresch
Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field. Journal of chemical theory and computation (2023)
Andreas Schöller, H Lee Woodcock, Stefan Boresch
Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes. Molecules (Basel, Switzerland) 28 (10) (2023)
Andreas Schöller, Fiona L Kearns, H Lee Woodcock, Stefan Boresch
Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations. The journal of physical chemistry. B 126 (15) (2022)
Marcus Wieder, Markus Fleck, Benedict Braunsfeld, Stefan Boresch
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program. Journal of computational chemistry 43 (17) (2022)
Esther Heid, Stefan Boresch, Christian Schröder
Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control. The Journal of chemical physics 152 (9) (2021)
Markus Fleck, Marcus Wieder, Stefan Boresch
Dummy Atoms in Alchemical Free Energy Calculations. Journal of chemical theory and computation 17 (7) (2021)
Fiona L Kearns, Luke C Warrensford, Stefan Boresch, H Lee Woodcock
The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations. Molecules (Basel, Switzerland) 24 (4) (2019)
Phillip S Hudson, H Lee Woodcock, Stefan Boresch
Use of Interaction Energies in QM/MM Free Energy Simulations. Journal of chemical theory and computation 15 (8) (2019)

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Publication Activity (10 Years)

Top Topics

Top Venues

Stefan Boresch