title: On the information expressed in enzyme structure: more lessons from ribonuclease A.
abstract: 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.
authors.affiliation: Department of Chemistry, Loyola University Chicago, 6525 North Sheridan Road, Chicago, IL 60626, USA. dgraha1@luc.edu
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Graham
authors.forename: Jessica L
authors.initials: JL
authors.lastname: Greminger
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D008958:Models, Molecular; D011487:Protein Conformation; D017510:Protein Folding; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D021281:Quantitative Structure-Activity Relationship; D012259:Ribonuclease, Pancreatic / Q000737:chemistry* / Q000378:metabolism
chemical_list: D012259:Ribonuclease, Pancreatic