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Cover Image, Volume 39, Issue 21
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25388
Subject(s) - computer science , cover (algebra) , suite , volume (thermodynamics) , field (mathematics) , citation , information retrieval , computer graphics (images) , data science , world wide web , theoretical computer science , mathematics , mechanical engineering , physics , engineering , archaeology , quantum mechanics , pure mathematics , history
In the field of rational design, molecular dynamics simulations are becoming increasingly important because they provide a deep insight into the system of interest. In their article on page 1666, Maximilian J. Dombrowsky and colleagues introduce streaMD, a package for the statistical language R. streaMD allows its users to write and load trajectories directly from the MD simulation suite Gromacs into R, use a lightweight storage format, and employ common analytical methods and advanced applications based on dynamic graphs. Some benchmarks of core functions and exemplary application scenarios are also presented. (DOI: 10.1002/jcc.25197 )