Stefan Boresch

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2025 J jnl
Transferable Neural Network Potentials and Condensed Phase Properties.
J. Chem. Inf. Model.
Anna Katharina Picha, Marcus Wieder, Stefan Boresch
2024 J jnl
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations.
J. Chem. Inf. Model.
Stefan Boresch
2022 J jnl
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program.
J. Comput. Chem.
Marcus Wieder, Markus Fleck, Benedict Braunsfeld, Stefan Boresch
2018 J jnl
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site.
J. Chem. Inf. Model.
David C. B. Siebert, Marcus Wieder, Lydia Schlener, Petra Scholze, Stefan Boresch, Thierry Langer, Michael Schnürch, Marko D. Mihovilovic, Lars Richter, Margot Ernst, Gerhard F. Ecker
2017 J jnl
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.
J. Chem. Inf. Model.
Marcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer
2017 J jnl
Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.
J. Comput. Chem.
Fiona L. Kearns, Phillip S. Hudson, Henry L. Woodcock, Stefan Boresch
2014 J jnl
Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial.
PLoS Comput. Biol.
Benjamin T. Miller, Rishi P. Singh, Vinushka Schalk, Yuri Pevzner, Jingjun Sun, Carrie S. Miller, Stefan Boresch, Toshiko Ichiye, Bernard R. Brooks, H. Lee Woodcock III
2013 J jnl
Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies.
J. Comput. Chem.
Anita de Ruiter, Stefan Boresch, Chris Oostenbrink
2011 J jnl
Avoiding the van der Waals endpoint problem using serial atomic insertion.
J. Comput. Chem.
Stefan Boresch, Stefan Bruckner
2011 J jnl
Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method.
J. Comput. Chem.
Stefan Bruckner, Stefan Boresch
2011 J jnl
Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration.
J. Comput. Chem.
Stefan Bruckner, Stefan Boresch
2011 J jnl
Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules.
J. Comput. Chem.
Gerhard König, Stefan Boresch
2009 J jnl
CHARMM: The biomolecular simulation program.
J. Comput. Chem.
Bernard R. Brooks, Charles L. Brooks III, Alexander D. MacKerell Jr., Lennart Nilsson, Robert J. Petrella, Benoît Roux, Y. Won, G. Archontis, Christian Bartels, Stefan Boresch, Amedeo Caflisch, Leo S. D. Caves, Qiang Cui, Aaron R. Dinner, Michael Feig, S. Fischer, Jiali Gao, Milan Hodoscek, Wonpil Im, Krzysztof Kuczera, Themis Lazaridis, J. Ma, Victor Ovchinnikov, Emanuele Paci, Richard W. Pastor, C. B. Post, J. Z. Pu, Michael Schaefer, Bruce Tidor, Richard M. Venable, H. Lee Woodcock III, X. Wu, W. Yang, Darrin M. York, Martin Karplus
2009 J jnl
Unorthodox uses of Bennett's acceptance ratio method.
J. Comput. Chem.
Gerhard König, Stefan Bruckner, Stefan Boresch