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CHARMM: The biomolecular simulation program.

, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , и . J. Comput. Chem., 30 (10): 1545-1614 (2009)

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Carl Boresch

Hans-Werner Boresch

Stefan Weiß

Deformation quantization of principal fibre bundles and classical gauge theories. Uni Freiburg, (2009)

Stefan Schwärzler

Graphische Modelle im natürlichsprachlichen Mensch-Maschine-Dialog. TU München, (2010)

Stefan Pollak

Herstellung pulverförmiger Komposite aus Polybutylenterephthalat nach einem Hochdrucksprühverfahren. Uni Bochum, (2009)
 

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Presumed Versus Real Artifacts of the Ewald Summation Technique: The Importance of Dielectric Boundary Conditions, и . Ber. Bunsenges. Phys. Chem., 101 (7): 1019--29 (1997)Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration., и . J. Comput. Chem., 32 (7): 1320-1333 (2011)Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies., , и . J. Comput. Chem., 34 (12): 1024-1034 (2013)CHARMM: The biomolecular simulation program., , , , , , , , , и 25 other автор(ы). J. Comput. Chem., 30 (10): 1545-1614 (2009)Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program., , , и . J. Comput. Chem., 43 (17): 1151-1160 (2022)Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial., , , , , , , , , и . PLoS Comput. Biol., (2014)Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method., и . J. Comput. Chem., 32 (7): 1303-1319 (2011)Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities., , , и . J. Comput. Chem., 38 (16): 1376-1388 (2017)SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site., , , , , , , , , и 1 other автор(ы). J. Chem. Inf. Model., 58 (8): 1682-1696 (2018)Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules., и . J. Comput. Chem., 32 (6): 1082-1090 (2011)