Article
Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase.
PLoS computational biology - 1 Jun 2022
Silva Gabriel Monteiro da, Yang Jordan, Leang Bunlong, Huang Jessie, Weinreich Daniel M, Rubenstein Brenda M
Abstract excerpt
The rate of modern drug discovery using experimental screening methods still lags behind the rate at which pathogens mutate, underscoring the need for fast and accurate predictive simulations of protein evolution. Multidrug-resistant bacteria evade our defenses by expressing a series of proteins, the most famous of which is the 29-kilodalton enzyme, TEM β-lactamase. Considering these challenges, we applied a...
Read the complete abstract on PubMedTopics
Share this publication in a Topic to start or enrich a Post.