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Applications and Development of the MMPBSA Method for Rational Drug Design
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Applications and Development of the MMPBSA Method for Rational Drug Design. |
| 개인저자 | Greene, D'Artagnan. |
| 단체저자명 | University of California, Irvine. Biological Sciences - Ph.D.. |
| 발행사항 | [S.l.]: University of California, Irvine., 2019. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2019. |
| 형태사항 | 235 p. |
| 기본자료 저록 | Dissertations Abstracts International 81-04B. Dissertation Abstract International |
| ISBN | 9781687983060 |
| 학위논문주기 | Thesis (Ph.D.)--University of California, Irvine, 2019. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 81-04, Section: B.
Advisor: Luo, Ray. |
| 이용제한사항 | This item must not be sold to any third party vendors. |
| 요약 | The growing cost of new drugs has become a concern for the biopharmaceutical industry, which depends on innovation to sustain itself. As a result, computational methods have been increasingly implemented into the drug design workflow in an effort to reduce the cost of finding new lead candidates. Here, we focus on several applications and the development of the Molecular Mechanics Poisson-Boltzmann (MMPBSA) method for its use in rational drug design efforts. Chapter 1 demonstrates the use of computational methods in the analysis and design of anti-A棺 antibodies for their prospective use in the treatment of Alzheimer's Disease. Chapter 2 applies our single dielectric implicit membrane model to MMPBSA calculations of the membrane-bound human purinergic platelet receptor, a prominent target for treating myocardial infarction and stroke. Chapter 3 documents the development, implementation, and application of a new heterogeneous dielectric implicit membrane model for MMPBSA calculations. Chapter 4 shows the validity of our method to parameterize the non-polar terms in a depth dependent manner within our implicit membrane model. This work as a whole demonstrates both the present utility and ongoing improvement of the MMPBSA method for its use in the rational design of new drugs. |
| 일반주제명 | Computational chemistry. Computational physics. Biophysics. |
| 언어 | 영어 |
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