Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II

Autor:	Daniel Bím, Michal Navrátil, Ondrej Gutten, Jan Konvalinka, Zsófia Kutil, Martin Culka, Václav Navrátil, Anastassia N. Alexandrova, Cyril Bařinka, Lubomír Rulíšek
Rok vydání:	2022
Předmět:	Glutamate Carboxypeptidase II Kinetics Mutagenesis Site-Directed Materials Chemistry Humans Quantum Theory Molecular Dynamics Simulation Physical and Theoretical Chemistry Surfaces Coatings and Films
Zdroj:	The Journal of Physical Chemistry B. 126:132-143
ISSN:	1520-5207 1520-6106
Popis:	Quantum and molecular mechanics (QM/MM) and QM-only (cluster model) modeling techniques represent the two workhorses in mechanistic understanding of enzyme catalysis. One of the stringent tests for QM/MM and/or QM approaches is to provide quantitative answers to real-world biochemical questions, such as the effect of single-point mutations on enzyme kinetics. This translates into predicting the
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41362eb0c51b8444cb2511c8f700512b https://doi.org/10.1021/acs.jpcb.1c09240 Zobrazit plný text záznamu