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Cover Image, Volume 39, Issue 8
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.25172
Subject(s) - cover (algebra) , computer science , software , information retrieval , mechanical engineering , engineering , programming language
PyFREC provides a versatile tool for fragmentation‐based evaluation of excitation energy transfer in various pigment‐protein complexes, tagged fluorescent biomolecules, or artificial molecular architectures within the Förster theory. The software functionally includes computation of electronic couplings and excitation energy transfer rates in complex molecular systems. Dmytro Kosenkov and colleagues on page 438 explain that in PyFREC, fragments of the original molecular system (e.g. Fenna‐Matthews‐Olson complex) are matched by molecular fragments (e.g. Bacteriochlorophylls) used in quantum chemical calculations by the Procrustes analysis procedure. (DOI: 10.1002/jcc.25134 )