Open AccessCovalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
Author(s) -
Gabriel Monteiro da Silva,
Jordan Yang,
Bunlong Leang,
Jessie Huang,
Daniel Weinreich,
Brenda M. Rubenstein
Publication year - 2022
Publication title -
plos computational biology/plos computational biology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.628
H-Index - 182
eISSN - 1553-7358
pISSN - 1553-734X
DOI - 10.1371/journal.pcbi.1009944
Subject(s) - salt bridge , steric effects , docking (animal) , cefixime , chemistry , molecular dynamics , binding site , stereochemistry , active site , side chain , mutant , biochemistry , biophysics , combinatorial chemistry , computational chemistry , enzyme , biology , cephalosporin , organic chemistry , medicine , nursing , gene , antibiotics , polymer