Implicit solvent models - PowerPoint PPT Presentation

QM /MM C alculations and A pplications to Biophysics

QM /MM C alculations and A pplications to Biophysics. Marcus Elstner Physical and Theoretical Chemistry, Technical Universi ty of Braunschweig. N. Proteins, DNA, lipids. Computational challenge. ~ 1.000-10.000 atoms in protein ~ ns molecular dynamics simulation

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Biophysical Chemistry G4170: Introduction to Molecular Dynamics

Biophysical Chemistry G4170: Introduction to Molecular Dynamics. Ruhong Zhou. IBM Thomas Watson Research Center Yorktown Heights, NY 10598. Polarizable Force Fields. m = 1.85 D. m ~ 2.5 D. H. H. H. H. D U = -9.9 kcal/mol. O. O. Gas phase. Aqueous phase.

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797 views • 52 slides

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