Chemistry dissertation structure

Chemistry dissertation structure

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Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction. Sai Lakshmana Kumar VankayalaUniversity of South Florida Follow. Biophysics, Cancer, Computational Chemistry, Hydroxyurea, Medicinal Chemistry, Sickle cell disease.

This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based drug design chemistry dissertation structure. This chapter also addresses the prime concerns like scoring functions, sampling algorithms and flexible docking studies that hamper the docking successes.

Information about the different kinds of flexible dockings in terms of accuracy, time limitations and success chemistry dissertation structure are presented. Later the importance of Induced fit docking studies was explained in comparison to traditional MD simulations to predict the absolute binding modes. Chapter 2 and 3 focuses on understanding, how sickle cell disease progresses through the production of sickled hemoglobin and its effects on sickle cell patients.

And how, hydroxyurea, the only FDA approved treatment of sickle cell disease acts to subside sickle cell effects.

It is believed the primary mechanism of action is associated with the pharmacological elevation of nitric oxide in the blood, however, the exact details of this mechanism is still unclear. HU interacts with oxy and deoxyHb resulting in slow NO production rates. However, this did not correlate with the observed increase of NO concentrations in patients undergoing HU therapy.

The discrepancy can be attributed to the interaction of HU competing with other heme based enzymes such as catalase and peroxidases. induced fit docking, IFD coupled with energetic analysis that decomposes interaction energies at the atomic level. Using these tools we were able to elucidate the previously unknown substrate binding modes of a series of hydroxyurea analogs to human hemoglobin, catalase and the concomitant structural changes of the enzymes.

Finally in chapter chemistry dissertation structure, we have developed a 3D bioactive structure of O6-alkylguanine-DNA alkyltransferase AGTa DNA repair chemistry dissertation structure using Monte Carlo conformational search process.

It is known that AGT prevents DNA damage, mutations and apoptosis arising from alkylated guanines. Various Benzyl guanine analouges of O6- methylguanine were tested for activity as potential inhibitors.

The nature and position of the substitutions methyl and aminomethyl profoundly affected chemistry dissertation structure activity.

Molecular modeling of their interactions with alkyltransferase provided a molecular explanation for these results. The models indicate that the ortho-substitution causes a steric clash interfering with binding, whereas the meta-aminomethyl substitution allows an interaction of the amino group to generate an additional hydrogen bond with the protein. Using this model for virtually screening studies resulted in identification of seven lead compounds with novel scaffolds from National Cancer Institute Diversity Set2.

Vankayala, Sai Lakshmana Kumar, "Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction" Graduate Theses and Dissertations. Chemistry Commonschemistry dissertation structure, Computer Sciences CommonsMedicinal Chemistry and Pharmaceutics Commons. Advanced Chemistry dissertation structure. Scholar Commons About Help My Account Accessibility Statement Diversity and Inclusion Statement. Privacy Copyright.

Skip to main content. USF Home USF Research USF Libraries. Title Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction. Author Sai Lakshmana Kumar VankayalaUniversity of South Florida Follow.

Keywords Biophysics, Cancer, Computational Chemistry, Hydroxyurea, Medicinal Chemistry, Sickle cell disease. Abstract This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies.

Scholar Commons Citation Vankayala, Sai Lakshmana Kumar, chemistry dissertation structure, "Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction" DOWNLOADS Since June 27, Included in Chemistry Commonschemistry dissertation structure, Computer Sciences CommonsMedicinal Chemistry and Pharmaceutics Commons. Search Enter search terms:. in this series in this repository across all repositories.

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If you are asking yourself whether enlisting the help of a professional service is secure, we can assure the Chemistry Dissertation Structure customers Chemistry Dissertation Structure that the rules, specified in the client policy, can protect you from unexpected requirements and improve the result of the paperwork in an instant/10() Jun 27,  · This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based Author: Sai Lakshmana Kumar Vankayala Chemistry Dissertation Structure, time management research paper outli, how to start of essay for application highschool, how do you cite books in essays. Continue to Order. Tell us, “write my essay” and follow these steps. 1. Write My Thesis. 97% Orders Arrive Timely/10()