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Constant pH Molecular Dynamics with Proton Tautomerism

โœ Scribed by Khandogin, Jana; Brooks, Charles L.


Book ID
119919465
Publisher
Biophysical Society
Year
2005
Tongue
English
Weight
331 KB
Volume
89
Category
Article
ISSN
0006-3495

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๐Ÿ“œ SIMILAR VOLUMES


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โœ Mertz, John E. ;Pettitt, B. Montgomery ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› SAGE Publications ๐ŸŒ English โš– 499 KB
Constant pH molecular dynamics in genera
โœ John Mongan; David A. Case; J. Andrew McCammon ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 178 KB

## Abstract A new method is proposed for constant pH molecular dynamics (MD), employing generalized Born (GB) electrostatics. Protonation states are modeled with different charge sets, and titrating residues sample a Boltzmann distribution of protonation states as the simulation progresses, using M