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Cover Image, Volume 34, Issue 3
Publication year - 2012
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.23226
Subject(s) - cover (algebra) , computer science , energy landscape , citation , closure (psychology) , set (abstract data type) , code (set theory) , space (punctuation) , scalar (mathematics) , volume (thermodynamics) , information retrieval , theoretical computer science , discrete mathematics , world wide web , mathematics , physics , programming language , geometry , thermodynamics , engineering , law , mechanical engineering , political science , operating system
The conformational space of a flexible molecular loop includes the set of conformations fulfilling the geometric loop‐closure constraints, and its energy landscape can be seen as a scalar field defined on this implicit set. The paper by J. M. Porta and L. Jaillet on page 234 introduces the use of higher‐dimensional continuation tools to produce comprehensive descriptions of these energy landscapes that, otherwise, can only be partially explored, mainly via sampling. As an example, the cover shows a view of the energy landscape of one of the loops of the FTSJ protein of escherichia coli (PDB code 1EJ0).