Fast Implementation of the Nudged Elastic Band Method in AMBER.
J Chem Theory Comput
; 15(8): 4699-4707, 2019 Aug 13.
Article
en En
| MEDLINE
| ID: mdl-31314523
ABSTRACT
We present a fast implementation of the nudged elastic band (NEB) method into the particle mesh Ewald molecular dynamics module of the Amber software package for both central processing units (CPU) and graphics processing units (GPU). The accuracy of the new implementation has been validated for three cases a conformational change of alanine dipeptide, the α-helix to ß-sheet transition in polyalanine, and a large conformational transition in the human 8-oxoguanine-DNA glycosylase with DNA complex (OGG1-DNA). Timing benchmark tests were performed on the explicitly solvated OGG1-DNA system containing â¼50â¯000 atoms. The GPU-optimized implementation of NEB achieves a more than two orders of magnitude speedup compared with the previous CPU implementation performed with a two-core CPU processor. The speed and scalable features of this implementation will enable NEB applications on larger and more complex systems.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Péptidos
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ADN Glicosilasas
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Dipéptidos
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Simulación de Dinámica Molecular
Límite:
Humans
Idioma:
En
Revista:
J Chem Theory Comput
Año:
2019
Tipo del documento:
Article
País de afiliación:
Estados Unidos