MRP.py: A Parametrizer of Post-Translationally Modified Residues.
J Chem Inf Model
; 60(10): 4424-4428, 2020 10 26.
Article
en En
| MEDLINE
| ID: mdl-32672967
ABSTRACT
MRP.py is a Python-based parametrization program for covalently modified amino acid residues for molecular dynamics simulations. Charge derivation is performed via an RESP charge fit, and force constants are obtained through rewriting of either protein or GAFF database parameters. This allows for the description of interfacial interactions between the modifed residue and protein. MRP.py is capable of working with a variety of protein databases. MRP.py's highly general and systematic method of obtaining parameters allows the user to circumvent the process of parametrizing the modified residue-protein interface. Two examples, a covalently bound inhibitor and covalent adduct consisting of modified residues, are provided in the Supporting Information.
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Simulación de Dinámica Molecular
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2020
Tipo del documento:
Article
País de afiliación:
Estados Unidos