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Structure Based Drug Discovery: Improved Methods and Application to Macrophage Migration Inhibitory Factor

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자료유형	E-Book
개인저자	Robertson, Michael Joseph.
단체저자명	Yale University.
서명/저자사항	Structure Based Drug Discovery: Improved Methods and Application to Macrophage Migration Inhibitory Factor.
발행사항	[S.l.] : Yale University., 2018
발행사항	Ann Arbor : ProQuest Dissertations & Theses, 2018
형태사항	224 p.
소장본 주기	School code: 0265.
ISBN	9780438194571
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
기본자료 저록	Dissertation Abstracts International79-11B(E). Dissertation Abstract International
대출바로가기	http://www.riss.kr/pdu/ddodLink.do?id=T15000852