Native structure-based modeling and simulation of biomolecular systems per mouse click.

ABSTRACT:

Background

Molecular dynamics (MD) simulations provide valuable insight into biomolecular systems at the atomic level. Notwithstanding the ever-increasing power of high performance computers current MD simulations face several challenges: the fastest atomic movements require time steps of a few femtoseconds which are small compared to biomolecular relevant timescales of milliseconds or even seconds for large conformational motions. At the same time, scalability to a large number of cores is limited mostly due to long-range interactions. An appealing alternative to atomic-level simulations is coarse-graining the resolution of the system or reducing the complexity of the Hamiltonian to improve sampling while decreasing computational costs. Native structure-based models, also called G

SUBMITTER: Lutz B 

PROVIDER: S-EPMC4162935 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature