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Window Exchange Umbrella Sampling Molecular Dynamics Simulations for Transmembrane Helix Assembly

✍ Scribed by Park, Soohyung; Kim, Taehoon; Im, Wonpil

Book ID
123007083
Publisher
Biophysical Society
Year
2012
Tongue
English
Weight
41 KB
Volume
102
Category
Article
ISSN
0006-3495

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Water-Exchange Mechanism for Zinc(II), C
Water-Exchange Mechanism for Zinc(II), Cadmium(II), and Mercury(II) Ions in Water as Studied by Umbrella-Sampling Molecular-Dynamics Simulations
✍ Yasuhiro Inada; Ahmed M. Mohammed; Hannes H. Loeffler; Shigenobu Funahashi 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 German ⚖ 95 KB

## Abstract Umbrella‐sampling molecular‐dynamics simulations were performed to investigate the water‐exchange reactions of zinc(II), cadmium(II), and mercury(II) ions in aqueous solution. The dissociation of a coordinating water molecule to the MO distance at 3.34, 3.16, and 3.26 Å for Zn^II^, Cd^