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Cover Image, Volume 40, Issue 31
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25451
Subject(s) - replica , permutation (music) , cover (algebra) , computer science , citation , image (mathematics) , combinatorics , volume (thermodynamics) , theoretical computer science , algorithm , artificial intelligence , mathematics , world wide web , physics , geography , mechanical engineering , engineering , archaeology , quantum mechanics , acoustics
In their article on page 2694, Masataka Yamauchi and Hisashi Okumura propose a new generalized‐ensemble method, referred to as replica sub‐permutation method, as an improved alternative to replica‐exchange and replica‐permutation methods. A sub‐permutation is introduced instead of considering parameter permutations among all replicas or exchanges between two replicas. The cover image shows sub‐permutation candidates for a four‐replica system. The replica sub‐permutation method succeeds not only in reducing the number of permutation candidates, but also in improving sampling efficiency both in parameter and conformational spaces. DOI: 10.1002/jcc.26030