Open AccessComputational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory
Author(s) -
Norio Yoshida,
Yutaka Maruyama,
Ayori Mitsutake,
Akiyoshi Kuroda,
Ryo Fujiki,
Kodai Kanemaru,
Daisuke Okamoto,
Alexander E. Kobryn,
Sergey Gusarov,
Haruyuki Nakano
Publication year - 2022
Publication title -
journal of chemical information and modeling
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.24
H-Index - 160
eISSN - 1549-960X
pISSN - 1549-9596
DOI - 10.1021/acs.jcim.2c00192
Subject(s) - solvation , hydrogen bond , chemistry , molecular dynamics , binding energy , implicit solvation , molecule , biophysics , crystallography , interaction energy , computational chemistry , biology , organic chemistry , physics , nuclear physics