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Cover Image, Volume 34, Issue 25
Publication year - 2013
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.23425
Subject(s) - cover (algebra) , computer science , graphical user interface , quantum chemical , citation , front cover , information retrieval , computer graphics (images) , chemistry , bioinformatics , world wide web , molecule , programming language , biology , organic chemistry , engineering , mechanical engineering
GTKDynamo is an open‐source graphical interface that combines the molecular modeling program (pDynamo) with the PyMOL molecular visualizer, which enables the determination of reaction pathways in biological systems using hybrid quantum chemical/molecular mechanical (QC/MM) potentials. The cover shows a chemical reaction step of the dehalogenase enzyme performed with GTKDynamo by José Fernando R. Bachega et al. on page 2190 . The electron density of the quantum chemical region is shown as a blue mesh.