TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity.
H-abstraction reaction
TITAN code
external electric field
intrinsic electric fields
local electric fields
oriented electric fields
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 01 2020
05 01 2020
Historique:
received:
22
07
2019
revised:
22
08
2019
accepted:
31
08
2019
pubmed:
1
10
2019
medline:
1
4
2021
entrez:
1
10
2019
Statut:
ppublish
Résumé
We present here a versatile computational code named "elecTric fIeld generaTion And maNipulation (TITAN)," capable of generating various types of external electric fields, as well as quantifying the local (or intrinsic) electric fields present in proteins and other biological systems according to Coulomb's Law. The generated electric fields can be coupled with quantum mechanics (QM), molecular mechanics (MM), QM/MM, and molecular dynamics calculations in most available software packages. The capabilities of the TITAN code are illustrated throughout the text with the help of examples. We end by presenting an application, in which the effects of the local electric field on the hydrogen transfer reaction in cytochrome P450 OleT
Substances chimiques
Cytochrome P-450 Enzyme System
9035-51-2
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
74-82Informations de copyright
© 2019 Wiley Periodicals, Inc.
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