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Molecular Dynamics At a Constant pH

✍ Scribed by Mertz, John E. ;Pettitt, B. Montgomery


Book ID
121796621
Publisher
SAGE Publications
Year
1994
Tongue
English
Weight
499 KB
Volume
8
Category
Article
ISSN
1078-3482

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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