caa a22 4500 445878568 CHVBK 20180317145535.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1007/s11030-011-9307-4 doi (NATIONALLICENCE)springer-10.1007/s11030-011-9307-4 On the information expressed in enzyme structure: more lessons from ribonuclease A [Elektronische Daten] [Daniel Graham, Jessica Greminger] Brownian computations were directed at Ribonuclease A (RNase A) and variants in folded states so as to quantify information of the statistical type at the atom/covalent bond level. This advanced the research reported in this journal last year on the information properties of enzyme primary structure. Brownian computation data are illustrated for a sixteen-member library. The results identify signature traits that distinguish the folded wild type (WT) molecule from variants. The distinctions are explainable in terms of correlated information and dispersion energy. The Brownian tools used for this study can be directed at other protein families (e.g., kinases, isomerases, etc.) in rapid screening, QSAR, and design applications. Springer Science+Business Media B.V., 2011 Enzyme structure nationallicence Enzyme function nationallicence Enzyme information nationallicence Brownian computation nationallicence Molecular information nationallicence PDB : Protein data bank nationallicence RNase A : Ribonuclease A nationallicence RNA : Ribonucleic acid nationallicence QSAR : Quantitative structure activity relation nationallicence CI : Correlated information nationallicence MI : Mutual information nationallicence WT : Wild type nationallicence ABA : Atom-bond-atom nationallicence 1D : One dimensional nationallicence 3D : Three dimensional nationallicence Graham Daniel Department of Chemistry, Loyola University Chicago, 6525 North Sheridan Road, 60626, Chicago, IL, USA aut Greminger Jessica Department of Chemistry, Loyola University Chicago, 6525 North Sheridan Road, 60626, Chicago, IL, USA aut Molecular Diversity Springer Netherlands 15/3(2011-08-01), 769-779 1381-1991 15:3<769 2011 15 11030 https://doi.org/10.1007/s11030-011-9307-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-011-9307-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Graham Daniel Department of Chemistry, Loyola University Chicago, 6525 North Sheridan Road, 60626, Chicago, IL, USA aut NATIONALLICENCE 700 1- Greminger Jessica Department of Chemistry, Loyola University Chicago, 6525 North Sheridan Road, 60626, Chicago, IL, USA aut NATIONALLICENCE 773 0- Molecular Diversity Springer Netherlands 15/3(2011-08-01), 769-779 1381-1991 15:3<769 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 445878568 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer