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Correction to Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

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

Book ID
126335680
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
192 KB
Volume
9
Category
Article
ISSN
1549-9618

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📜 SIMILAR VOLUMES

Constant pH molecular dynamics in genera
Constant pH molecular dynamics in generalized Born implicit solvent
✍ John Mongan; David A. Case; J. Andrew McCammon 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 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