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Stefan Boresch
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2020 – today
- 2024
- [j13]Stefan Boresch
:
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations. J. Chem. Inf. Model. 64(9): 3605-3609 (2024) - 2022
- [j12]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): 1151-1160 (2022)
2010 – 2019
- 2018
- [j11]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): 1682-1696 (2018) - 2017
- [j10]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): 1376-1388 (2017) - [j9]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): 365-385 (2017) - 2014
- [j8]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) - 2013
- [j7]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): 1024-1034 (2013) - 2011
- [j6]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): 1082-1090 (2011) - [j5]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): 1303-1319 (2011) - [j4]Stefan Bruckner, Stefan Boresch
:
Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration. J. Comput. Chem. 32(7): 1320-1333 (2011) - [j3]Stefan Boresch
, Stefan Bruckner:
Avoiding the van der Waals endpoint problem using serial atomic insertion. J. Comput. Chem. 32(11): 2449-2458 (2011)
2000 – 2009
- 2009
- [j2]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:
CHARMM: The biomolecular simulation program. J. Comput. Chem. 30(10): 1545-1614 (2009) - [j1]Gerhard König
, Stefan Bruckner, Stefan Boresch
:
Unorthodox uses of Bennett's acceptance ratio method. J. Comput. Chem. 30(11): 1712-1718 (2009)
Coauthor Index

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