TimeScapes 1.5 – Molecular Dynamics Analysis tool

TimeScapes 1.5

:: DESCRIPTION

TimeScapes is an analysis package that can be used to efficiently detect and characterize significant conformational changes in simulated biomolecular systems. The program makes use of a particular type of “coarse-grained” model to reduce the level of detail in the spatial representations of long MD trajectories. TimeScapes decomposes structural changes into a set of key side-chain motions, providing greater sensitivity to a wide range of significant conformational changes than is typically obtained from traditional RMSD-based metrics.

::DEVELOPER

D. E. Shaw Research

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Window / Linux / Mac OsX
  • Python

:: DOWNLOAD

TimeScapes

:: MORE INFORMATION

Citation

J Chem Theory Comput. 2009 Oct 13;5(10):2595-605. doi: 10.1021/ct900229u.
Automated Event Detection and Activity Monitoring in Long Molecular Dynamics Simulations.
Wriggers W, Stafford KA, Shan Y, Piana S, Maragakis P, Lindorff-Larsen K, Miller PJ1, Gullingsrud J, Rendleman CA, Eastwood MP, Dror RO, Shaw DE.

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