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Exploring Conformational Ensembles of Biomolecules Using Molecular Dynamics : 使用分子動力學模擬探究生物分子的構型系綜
Exploring Conformational Ensembles of Biomolecules Using Molecular Dynamics : 使用分子動力學模擬探究生物分子的構型系綜
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211151132
- ISBN
- 9798382717418
- DDC
- 542
- 저자명
- Hsu, Wei-Tse.
- 서명/저자
- Exploring Conformational Ensembles of Biomolecules Using Molecular Dynamics : 使用分子動力學模擬探究生物分子的構型系綜
- 발행사항
- [Sl] : University of Colorado at Boulder, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 266 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-11, Section: B.
- 주기사항
- Advisor: Shirts, Michael.
- 학위논문주기
- Thesis (Ph.D.)--University of Colorado at Boulder, 2024.
- 초록/해제
- 요약Conformational ensembles are Boltzmann-weighted collections of all possible configurations that the interested molecule can adopt. In biological contexts, conformational ensembles encode valuable insights into the structural landscape and underlying thermodynamics of biomolecules, which elucidate molecular mechanisms governing biological processes. However, obtaining accurate conformational ensembles is usually challenging, as most experimental methods are restricted to studying only a single snapshot of the system. Using molecular dynamics (MD), researchers are able to study a trajectory rather than just a snapshot, but it could still be difficult for simulations to sample the configurational space comprehensively to generate representative conformational ensembles.In light of the significance of conformational ensembles, and the difficulties in resolving them, this Ph.D. dissertation aims to study interesting biophysical phenomena from their relevant conformational ensembles derived from MD simulations, as well as to develop efficient simulation methods for such applications. Specifically, this dissertation carves out a trajectory of efforts in enhancing our understanding of biomolecular dynamics, from an investigation of the influence of glycosylation on insulin's properties, to the development of broad-reaching simulation methods such as alchemical metadynamics, and replica exchange of expanded ensemble, which collectively advancing alchemical free energy calculations in terms of improved flexibility, parallelizability, and configurational sampling.
- 일반주제명
- Computational chemistry
- 일반주제명
- Biophysics
- 일반주제명
- Thermodynamics
- 일반주제명
- Energy
- 일반주제명
- Molecular chemistry
- 키워드
- Molecular design
- 기타저자
- University of Colorado at Boulder Chemical and Biological Engineering
- 기본자료저록
- Dissertations Abstracts International. 85-11B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■020 ▼a9798382717418
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■040 ▼aMiAaPQ▼cMiAaPQ
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■1001 ▼aHsu, Wei-Tse.▼0(orcid)0000-0001-6167-5480
■24510▼aExploring Conformational Ensembles of Biomolecules Using Molecular Dynamics ▼b使用分子動力學模擬探究生物分子的構型系綜
■260 ▼a[Sl]▼bUniversity of Colorado at Boulder▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a266 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 85-11, Section: B.
■500 ▼aAdvisor: Shirts, Michael.
■5021 ▼aThesis (Ph.D.)--University of Colorado at Boulder, 2024.
■520 ▼aConformational ensembles are Boltzmann-weighted collections of all possible configurations that the interested molecule can adopt. In biological contexts, conformational ensembles encode valuable insights into the structural landscape and underlying thermodynamics of biomolecules, which elucidate molecular mechanisms governing biological processes. However, obtaining accurate conformational ensembles is usually challenging, as most experimental methods are restricted to studying only a single snapshot of the system. Using molecular dynamics (MD), researchers are able to study a trajectory rather than just a snapshot, but it could still be difficult for simulations to sample the configurational space comprehensively to generate representative conformational ensembles.In light of the significance of conformational ensembles, and the difficulties in resolving them, this Ph.D. dissertation aims to study interesting biophysical phenomena from their relevant conformational ensembles derived from MD simulations, as well as to develop efficient simulation methods for such applications. Specifically, this dissertation carves out a trajectory of efforts in enhancing our understanding of biomolecular dynamics, from an investigation of the influence of glycosylation on insulin's properties, to the development of broad-reaching simulation methods such as alchemical metadynamics, and replica exchange of expanded ensemble, which collectively advancing alchemical free energy calculations in terms of improved flexibility, parallelizability, and configurational sampling.
■590 ▼aSchool code: 0051.
■650 4▼aComputational chemistry
■650 4▼aBiophysics
■650 4▼aThermodynamics
■650 4▼aEnergy
■650 4▼aMolecular chemistry
■653 ▼aEnhanced sampling
■653 ▼aFree energy calculations
■653 ▼aMolecular design
■653 ▼aMolecular dynamics
■653 ▼aProtein simulation
■653 ▼aAlchemical metadynamics
■690 ▼a0219
■690 ▼a0786
■690 ▼a0348
■690 ▼a0431
■690 ▼a0791
■71020▼aUniversity of Colorado at Boulder▼bChemical and Biological Engineering.
■7730 ▼tDissertations Abstracts International▼g85-11B.
■790 ▼a0051
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17160894▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
