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On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics

✍ Scribed by Morishita, Tetsuya; Itoh, Satoru G.; Okumura, Hisashi; Mikami, Masuhiro


Book ID
119997758
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
952 KB
Volume
34
Category
Article
ISSN
0192-8651

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Peptide free-energy profile is strongly
✍ Ono, Satoshi; Nakajima, Nobuyuki; Higo, Junichi; Nakamura, Haruki πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 384 KB

The C96 and AMBER95 force fields were compared with small model peptides Ac-(Ala) n -NMe (Ac = CH 3 CO, NMe = NHCH 3 , n = 2 and 3) in vacuo and in TIP3P water by computing the free-energy profiles using multicanonical molecular dynamics method. The C96 force field is a modified version of the AMBER