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Structure Based Drug Discovery: Improved Methods and Application to Macrophage Migration Inhibitory Factor
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Structure Based Drug Discovery: Improved Methods and Application to Macrophage Migration Inhibitory Factor. |
| 개인저자 | Robertson, Michael Joseph. |
| 단체저자명 | Yale University. |
| 발행사항 | [S.l.]: Yale University., 2018. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2018. |
| 형태사항 | 224 p. |
| 기본자료 저록 | Dissertation Abstracts International 79-11B(E). Dissertation Abstract International |
| ISBN | 9780438194571 |
| 학위논문주기 | Thesis (Ph.D.)--Yale University, 2018. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-11(E), Section: B.
Adviser: William L. Jorgensen. |
| 요약 | Computational structure based drug discovery has become a promising approach for the development of new small molecule drugs. Improved force fields are developed for proteins and RNA, yielding higher accuracy results for simulations of such syst |
| 요약 | The development and validation of new peptide dihedral parameters are reported for the OPLS-AA force field. High accuracy quantum chemical methods were used to scan &phiv |
| 요약 | Next, in this work, several popular force fields are evaluated for reproducing experimental properties of the flavodoxin/flavin mononucleotide system. Free energy perturbation calculations were also executed between different protein mutants for |
| 요약 | DFT calculations have been used to develop improved descriptions of the torsional energetics for nucleosides and nucleotides in the OPLS-AA force field. Scans of nucleotide dihedral angles (gamma, chi, and beta and methyl phosphates provided the |
| 요약 | Computational and crystallographic studies involved in the optimization of biaryl triazole inhibitors of macrophage migration inhibitory factor are reported. Co-crystal structures of several biaryl triazole inhibitors are reported revealing a co |
| 요약 | While the biaryl triazole series was able to be optimized into a highly potent inhibitor of MIF, there is still a strong desire pursue other inhibitors of MIF. In the course of initial screening of compounds, pyrazoles were identified as a poten |
| 요약 | There is a strong desire to provide quantitative examinations of the accuracy of computational drug discovery methods. However, demonstration that a computational method can accurately recapitulate the experimental data is meaningless if the exp |
| 요약 | Orbital theory provides a powerful tool for rationalizing and understanding many phenomena in chemistry. In this work, we describe a general method for producing 3D printing files of orbital models that can be employed with most popular software |
| 요약 | Finally, significant improvements were made to the OPLS-AA force field for RNA. Quantum chemical scans of the alpha/gamma potential energy surface were performed and new parameters were fit for the corresponding torsion potentials. The new force |
| 일반주제명 | Chemistry. Biophysics. |
| 언어 | 영어 |
| 바로가기 | 
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