Stefan Boresch

Publication Activity (10 Years)

Years Active: 2009-2024
Publications (10 Years): 5

Top Topics

Graphical Models

Competitive Learning

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

PLoS Comput. Biol.

Publications

Stefan Boresch
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations. J. Chem. Inf. Model. 64 (9) (2024)
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. J. Comput. Chem. 43 (17) (2022)
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
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. J. Chem. Inf. Model. 58 (8) (2018)
Fiona L. Kearns, Phillip S. Hudson, Henry L. Woodcock, Stefan Boresch
Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities. J. Comput. Chem. 38 (16) (2017)
Marcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. J. Chem. Inf. Model. 57 (2) (2017)
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
Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial. PLoS Comput. Biol. 10 (7) (2014)
Anita de Ruiter, Stefan Boresch, Chris Oostenbrink
Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies. J. Comput. Chem. 34 (12) (2013)
Gerhard König, Stefan Boresch
Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules. J. Comput. Chem. 32 (6) (2011)
Stefan Bruckner, Stefan Boresch
Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration. J. Comput. Chem. 32 (7) (2011)
Stefan Boresch, Stefan Bruckner
Avoiding the van der Waals endpoint problem using serial atomic insertion. J. Comput. Chem. 32 (11) (2011)
Stefan Bruckner, Stefan Boresch
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. 32 (7) (2011)
Gerhard König, Stefan Bruckner, Stefan Boresch
Unorthodox uses of Bennett's acceptance ratio method. J. Comput. Chem. 30 (11) (2009)
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, V. 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
CHARMM: The biomolecular simulation program. J. Comput. Chem. 30 (10) (2009)