| LDR | | 03505nmm uu200481 4500 |
| 001 | | 000000331433 |
| 005 | | 20240805164355 |
| 008 | | 181129s2018 |||||||||||||||||c||eng d |
| 020 | |
▼a 9780438194571 |
| 035 | |
▼a (MiAaPQ)AAI10927887 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 248032 |
| 082 | 0 |
▼a 540 |
| 100 | 1 |
▼a Robertson, Michael Joseph. |
| 245 | 10 |
▼a Structure Based Drug Discovery: Improved Methods and Application to Macrophage Migration Inhibitory Factor. |
| 260 | |
▼a [S.l.] :
▼b Yale University.,
▼c 2018 |
| 260 | 1 |
▼a Ann Arbor :
▼b ProQuest Dissertations & Theses,
▼c 2018 |
| 300 | |
▼a 224 p. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 79-11(E), Section: B. |
| 500 | |
▼a Adviser: William L. Jorgensen. |
| 502 | 1 |
▼a Thesis (Ph.D.)--Yale University, 2018. |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 590 | |
▼a School code: 0265. |
| 650 | 4 |
▼a Chemistry. |
| 650 | 4 |
▼a Biophysics. |
| 690 | |
▼a 0485 |
| 690 | |
▼a 0786 |
| 710 | 20 |
▼a Yale University. |
| 773 | 0 |
▼t Dissertation Abstracts International
▼g 79-11B(E). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0265 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2018 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15000852
▼n KERIS |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a 관리자 |