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Cover Image, Volume 39, Issue 30
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.25043
Subject(s) - python (programming language) , computer science , citation , cover (algebra) , volume (thermodynamics) , partition (number theory) , software , image (mathematics) , computer graphics (images) , information retrieval , world wide web , artificial intelligence , programming language , combinatorics , mathematics , mechanical engineering , physics , engineering , quantum mechanics
On page 2494, Mark Hallen and colleagues present OSPREY 3.0 with a new Python interface and GPU acceleration making protein design more convenient for users. OSPREY 3.0 offers advanced capabilities for protein modeling and design, including continuous protein flexibility. Using structural data as input, shown top left of the image, the open‐source software computes optimal mutations (green) on the basis of conformational and energetic modeling by efficiently computing partition functions over molecular ensembles and protein sequences. (DOI: 10.1002/jcc.25522 )