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Cover Image, Volume 40, Issue 25
Publication year - 2019
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.25439
Subject(s) - cover (algebra) , image (mathematics) , function (biology) , attractor , volume (thermodynamics) , citation , bounded function , computer science , combinatorics , artificial intelligence , mathematics , world wide web , physics , biology , mathematical analysis , engineering , mechanical engineering , quantum mechanics , evolutionary biology
Contact‐assisted simulations have become very important in determining the structures of proteins and other biological macromolecules. The article on page 2164 by Emilia A. Lubecka and Adam Liwo describes a modified bounded flat‐bottom distance‐penalty function which does not generate a gradient when a restraint cannot be satisfied. In the cover image, the contacts (black lines) which fall into the attractor region of the restraint function (a circle) contribute to the model, while incompatible contacts (red lines) fall outside the attractor region of the restraint function. (DOI: 10.1002/jcc.25847 )