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In Silico Titration of Biomolecules: Explicit Solvent Constant pH Molecular Dynamics

✍ Scribed by Donnini, Serena; Tegeler, Florian; Groenhof, Gerrit; Grubmüller, Helmut

Book ID
121970407
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
51 KB
Volume
100
Category
Article
ISSN
0006-3495

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📜 SIMILAR VOLUMES

Constant pH molecular dynamics in genera
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## 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

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Solution pH is a determinant parameter on protein function and stability, and its inclusion in molecular dynamics simulations is attractive for studies at the molecular level. Current molecular dynamics simulations can consider pH only in a very limited way, through a somewhat arbitrary choice of a