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Fragment molecular orbital calculations for excitation energies of blue- and yellow-fluorescent proteins

โœ Scribed by Naoki Taguchi; Yuji Mochizuki; Tatsuya Nakano


Book ID
108109340
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
617 KB
Volume
504
Category
Article
ISSN
0009-2614

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Linear-scaling molecular orbital calcula
โœ Kazuki Ohno; Minoru Sakurai ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 132 KB ๐Ÿ‘ 1 views

## Abstract In this report, we present a computational methodology for the pKa prediction of proteins, based on linearโ€scaling molecular orbital calculations for their solutionโ€conformations obtained from NMR measurements. The method is used to predict the pKa values of five carboxylic acids (Asp7,