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Insights on enzymes and polymers from molecular dynamics simulations: applications to dihydrofolate reductase complexes and starburst dendrimers

Citation

Naylor, Adel Marie (1989) Insights on enzymes and polymers from molecular dynamics simulations: applications to dihydrofolate reductase complexes and starburst dendrimers. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechTHESIS:11132009-134341582

Abstract

Examples are given for the role of simulation and theory in designing artificial biomimetic and biocatalytic systems. Simulations on the β-alanine starburst dendrimer polymers indicate that, for the higher generation systems: (1) ~50% of the surface area is internal, and (ii) ~50% of the spheroidal volume is solvent- filled. These studies suggest a design for encapsulating and delivering dopamine to the kidney for cardiovascular therapies. Investigations of the penta-erythritol based polyether starburst dendrimers show that: (i) the later generations lack any internal surface area or volume and (ii) the dense-packed limit for these polymers to be the third generation, consistent with experiment. For Dihydrofolate Reductase (DHFR), the modeling and simulations: (i) explain the high degree of kinetic similarity between two dissimilar forms of DHFR; (ii) indicate why site specific mutation (Phe-31→Tyr-31, Leu-54→Ile-54, or Leu-54→Gly-54) causes a significant change in the catalytic rate; and (iii) suggest modifications to engineer E. coli Chicken hybrid proteins capable of reducing folate.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Chemistry
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Restricted to Caltech community only
Research Advisor(s):
  • Goddard, William A., III
Defense Date:1 February 1989
Record Number:CaltechTHESIS:11132009-134341582
Persistent URL:http://resolver.caltech.edu/CaltechTHESIS:11132009-134341582
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5377
Collection:CaltechTHESIS
Deposited By: Tony Diaz
Deposited On:17 Nov 2009 21:46
Last Modified:26 Dec 2012 03:18

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