Ontology highlight
ABSTRACT:
SUBMITTER: Tanaka S
PROVIDER: S-EPMC7346800 | biostudies-literature | 2020 Nov
REPOSITORIES: biostudies-literature
Tanaka Shigenori S Watanabe Chiduru C Honma Teruki T Fukuzawa Kaori K Ohishi Kazue K Maruyama Tadashi T
Journal of molecular graphics & modelling 20200709
A theoretical scheme to systematically describe correlated (network-like) interactions between molecular fragments is proposed within the framework of the fragment molecular orbital (FMO) method. The method is mathematically based on the singular value decomposition (SVD) of the inter-fragment interaction energy (IFIE) matrix obtained by the FMO calculation, and can be applied to a comprehensive description of protein-protein interactions in the context of molecular recognition. In the present s ...[more]