MOLECULAR MODELING & STRUCT OF NOVEL NUCLEIC ACID STRUCT MOTIFS

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Resources are requested for a computational approach to problems in peptide an nucleic acid biochemistry involving the simulation of the effects of salt on structure and dynamics. Application and development of new simulation methods serves to check the approximate analytic methods and to study more complicated systems inappropriate for our current theories. We hope to extend these supercomputing projects supported by NIH and an NSF Grand Challenge Application project. Three ongoing scientific projects will be described: 1) Salt effect in Peptide Solutions, 2) Antiviral Triplex forming Oligonucleotides, 3) Techniques for Simulating Protein Solutions. The goal of the project is to produce a detailed and accurate picture of selected inter- and intramolecular distributions for the chosen biomolecules in aqueous solution which will be compared with new experimental structural studies such as those produced by Xray and neutron diffraction difference measurements and NMR/NOE e xperiments.