상세정보
Export to Refworks부가기능
Characterizing the Interaction of Organic Compounds with Indoor Surfaces and QM/MM Simulation of Proton Transport in the Hv1 Protein
상세 프로파일
| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Characterizing the Interaction of Organic Compounds with Indoor Surfaces and QM/MM Simulation of Proton Transport in the Hv1 Protein. |
| 개인저자 | Samani, Saleh Riahi. |
| 단체저자명 | University of California, Irvine. Chemistry - Ph.D.. |
| 발행사항 | [S.l.]: University of California, Irvine., 2019. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2019. |
| 형태사항 | 85 p. |
| 기본자료 저록 | Dissertations Abstracts International 81-02B. Dissertation Abstract International |
| ISBN | 9781085688161 |
| 학위논문주기 | Thesis (Ph.D.)--University of California, Irvine, 2019. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 81-02, Section: B.
Advisor: Tobias, Douglas J. |
| 이용제한사항 | This item must not be sold to any third party vendors.This item must not be added to any third party search indexes. |
| 요약 | Atomic level understanding of the interactions between the prevalent organic compounds and indoor surfaces is essential to study the potential impacts of these compounds on public health. Computer simulation methods provide an accurate means to explore physiochemiccal processes with atomistic detail. In this study molecular simulation methods are applied to elucidate the type and strength of interactions occurring between the indoor surfaces and organic compounds. Moreover, the energetics and structural information provided by the molecular simulations exhibited in this work are used to justify the experimental observations. Furthermore, hybrid quantum mechanics/molecular mechanics simulation protocol is used to explore the proton transport in the Hv1 protein. Specifically, the role of polar side chains located at the pore region of Hv1 channel in the proton translocation is explored. |
| 일반주제명 | Chemistry. Organic chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
