Abstract
Abstract
In large biomolecular systems such as protein complexes, there are huge numbers of combinations of inter-residue interactions whose comprehensive analyses are often beyond the intuitive processing by researchers. Here we propose a computational method to allow for a systematic analysis of these interactions based on the fragment molecular orbital calculations, in which the inter-fragment interaction energies are comprehensively processed by the singular value decomposition. For a trimer complex of SARS-CoV-2 spike protein, three-body interactions among residues belonging to three chains are analyzed to elicit a small number of essential interaction modes or networks crucial for the structural stability of the complex.
Funder
Japan Agency for Medical Research and Development
Japan Society for the Promotion of Science
Ministry of Education, Culture, Sports, Science and Technology
Subject
General Physics and Astronomy,General Engineering
Cited by
7 articles.
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