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Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution

✍ Scribed by Ayori Mitsutake; Masahiro Kinoshita; Yuko Okamoto; Fumio Hirata


Book ID
108312065
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
491 KB
Volume
329
Category
Article
ISSN
0009-2614

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✍ Kinoshita, Masahiro; Okamoto, Yuko; Hirata, Fumio 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 205 KB 👁 2 views

We have developed an algorithm for solving the reference Ž . interaction site model RISM equations for water near a solute molecule with Ž . many atomic sites interaction sites . It is a hybrid of the Newton᎐Raphson and Picard methods and is judiciously constructed. Various considerations are given