Extended-sampling QM/MM simulation of biochemical reactions involving P-N bonds.
Phys Chem Chem Phys
; 25(14): 9824-9836, 2023 Apr 05.
Article
en En
| MEDLINE
| ID: mdl-36975159
ABSTRACT
The description of the phosphate group and its reactions with nitrogen species appears to be challenging using semi-empirical quantum chemical methods, and this holds for DFTB3 too. A new parameterization of DFTB3, consisting of a new P-N repulsive function, has been developed to improve its performance for reactions in which a P-N bond is replaced by a P-O bond or vice versa. Extended-sampling QM/MM simulations using the new parameterization of DFTB3 represent biochemical phosphorylation and hydrolysis reactions involving P-N bonds accurately. The parameter set is benchmarked on a reaction modeling the autophosphorylation of histidine, and is applied to study the complex mechanism of the acidic hydrolysis of an anticancer drug, as well as to the autophosphorylation of a genuine histidine kinase protein.
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1
Bases de datos:
MEDLINE
Asunto principal:
Teoría Cuántica
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
Alemania