Prospective on multiscale simulation of virus-like particles: Application to computer-aided vaccine design.
Vaccine
; 33(44): 5890-6, 2015 Nov 04.
Article
in En
| MEDLINE
| ID: mdl-26073014
ABSTRACT
Simulations of virus-like particles needed for computer-aided vaccine design highlight the need for new algorithms that accelerate molecular dynamics. Such simulations via conventional molecular dynamics present a practical challenge due to the millions of atoms involved and the long timescales of the phenomena of interest. These phenomena include structural transitions, self-assembly, and interaction with a cell surface. A promising approach for addressing this challenge is multiscale factorization. The approach is distinct from coarse-graining techniques in that it (1) avoids the need for conjecturing phenomenological governing equations for coarse-grained variables, (2) provides simulations with atomic resolution, (3) captures the cross-talk between disturbances at the atomic and the whole virus-like particle scale, and (4) achieves significant speedup over molecular dynamics. A brief review of multiscale factorization method is provided, as is a prospective on its development.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Drug Design
/
Computational Biology
/
Drug Discovery
/
Vaccines, Virus-Like Particle
Type of study:
Prognostic_studies
/
Qualitative_research
Limits:
Animals
/
Humans
Language:
En
Journal:
Vaccine
Year:
2015
Document type:
Article
Affiliation country:
United States