Computational simulation studies of the role of serine 163 in the binding of calcium ions to the low affinity site in subtilisin BPN'.
Item
-
Title
-
Computational simulation studies of the role of serine 163 in the binding of calcium ions to the low affinity site in subtilisin BPN'.
-
Identifier
-
AAI9405522
-
identifier
-
9405522
-
Creator
-
Factor, Alan David.
-
Contributor
-
Adviser: Harel A. Weinstein
-
Date
-
1993
-
Language
-
English
-
Publisher
-
City University of New York.
-
Subject
-
Chemistry, Physical | Chemistry, Biochemistry | Engineering, Biomedical
-
Abstract
-
It is generally true that the activities (e.g. catalysis) and properties (e.g. Ca{dollar}\sp{lcub}+2{rcub}{dollar} binding) of proteins involve dynamic motions. The role of specific protein elements in the properties it expresses, such as the carbonyl and carboxyl ligands to Ca{dollar}\sp{lcub}+2{rcub}{dollar} in subtilisin, is usually understood as providing a structural foundation for its function. It is often not well understood what effect specific protein elements, such as hydrogen bonding interactions in Ca{dollar}\sp{lcub}+2{rcub}{dollar} binding site B of subtilisin, have on the molecular dynamics underlying the properties expressed by proteins.;This thesis explores the structural elements in the binding of Ca{dollar}\sp{lcub}+2{rcub}{dollar} in one of the sites of subtilisin BPN{dollar}\sp\prime.{dollar} Specifically, the structure and molecular dynamics of the Ca{dollar}\sp{lcub}+2{rcub}{dollar} binding site B in the native protein and in a mutant are studied via computational simulations of these solvated structures. Determining the role of structural and dynamics interactions between specific elements of the modulatory Ca{dollar}\sp{lcub}+2{rcub}{dollar} binding site B of subtilisin in the mechanism of Ca{dollar}\sp{lcub}+2{rcub}{dollar} binding at this site is the main subject of this thesis.;A second aim of this thesis is the development of methods for the analysis of data obtained from computational simulations of macromolecular systems, and their evaluation by use in the present study.
-
Type
-
dissertation
-
Source
-
PQT Legacy CUNY.xlsx
-
degree
-
Ph.D.
