Bringing Molecular Dynamics Simulation Data into View

doi:10.1016/j.tibs.2019.06.004

2019-11-01

158

Peter W. Hildebrand *

Alexander Rose

Johanna K. S. Tiemann

DOI：10.1016/j.tibs.2019.06.004

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摘要

En 中文

Molecular dynamics (MD) simulations monitor time-resolved motions of macromolecules. While visualization of MD trajectories allows an instant and intuitive understanding of dynamics and function, so far mainly static representations are provided in the published literature. Recent advances in browser technology may allow for the sharing of trajectories through interactive visualization on the web. We believe that providing intuitive and interactive visualization, along with related protocols and analysis data, promotes understanding, reliability, and reusability of MD simulations. Existing barriers for sharing MD simulations are discussed and emerging solutions are highlighted. We predict that interactive visualization of MD trajectories will quickly be adopted by researchers, research consortiums, journals, and funding agencies to gather and distribute results from MD simulations via the web.

Keyword:

BIOMOLECULAR SIMULATION

VISUALIZATION

LIBRARY

GROMACS

CHARMM

AMBER

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期刊

Trends in Biochemical Sciences

IF:

论文数:

6.6K

被引数:

2.0W

机构

Leipzig University

学者数:

2.0W

论文数: 1.6W

被引数: 17

Humboldt University of Berlin

学者数:

3.2W

论文数: 2.7W

被引数: 47

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