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Back Cover: A Density‐Based Adaptive Quantum Mechanical/Molecular Mechanical Method (ChemPhysChem 15/2014)
Author(s) -
Waller Mark P.,
Kumbhar Sadhana,
Yang Jack
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201490076
Subject(s) - cover (algebra) , covalent bond , density functional theory , quantum , molecular dynamics , chemistry , computational chemistry , materials science , chemical physics , physics , quantum mechanics , engineering , organic chemistry , mechanical engineering
A density‐based adaptive QM/MM method partitions the system by analyzing non‐covalent interactions. Multiple conformations of solvated L ‐Alanyl– L ‐alanine are overlaid, and the QM/MM border changes between subsequent cycles, as shown on p. 3218 by M. P. Waller et al.