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Re‐evaluation of 1,4‐Non‐bonded interactions in molecular mechanics
Author(s) -
Hirano Tsuneo,
Miyajima Takeshi,
Imai Keisuke,
Fujiyoshiyoneda Teruyo,
Ōsawa Eiji
Publication year - 1992
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610050903
Subject(s) - molecular mechanics , chemistry , force field (fiction) , computational chemistry , atom (system on chip) , field (mathematics) , molecular orbital , range (aeronautics) , molecular dynamics , chemical physics , quantum mechanics , molecule , physics , pure mathematics , organic chemistry , mathematics , materials science , computer science , composite material , embedded system
Abstract Analysis of the sum of two‐centre terms obtained from semi‐empirical molecular orbital calculations into atom‐pair interactions revealed a unique behaviour of 1,4‐non‐bonded atom‐pair interactions compared with 1,5‐ and longer range interactions. Explicit inclusion of a special 1,4‐non‐bonded interaction term in an MM2‐like molecular mechanics scheme gave a test force field with good performance.