ANCA: Anharmonic Conformational Analysis of Biomolecular Simulations.
Biophys J
; 114(9): 2040-2043, 2018 05 08.
Article
en En
| MEDLINE
| ID: mdl-29742397
ABSTRACT
Anharmonicity in time-dependent conformational fluctuations is noted to be a key feature of functional dynamics of biomolecules. Although anharmonic events are rare, long-timescale (µs-ms and beyond) simulations facilitate probing of such events. We have previously developed quasi-anharmonic analysis to resolve higher-order spatial correlations and characterize anharmonicity in biomolecular simulations. In this article, we have extended this toolbox to resolve higher-order temporal correlations and built a scalable Python package called anharmonic conformational analysis (ANCA). ANCA has modules to 1) measure anharmonicity in the form of higher-order statistics and its variation as a function of time, 2) output a storyboard representation of the simulations to identify key anharmonic conformational events, and 3) identify putative anharmonic conformational substates and visualization of transitions between these substates.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Simulación de Dinámica Molecular
Límite:
Animals
Idioma:
En
Revista:
Biophys J
Año:
2018
Tipo del documento:
Article