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Improving the Performance of Multiscale Molecular Dynamics With a Novel Integrator and an Enhanced Backmapping Method
Improving the Performance of Multiscale Molecular Dynamics With a Novel Integrator and an Enhanced Backmapping Method
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211153046
- ISBN
- 9798346813866
- DDC
- 541
- 저자명
- Guo, Xu.
- 서명/저자
- Improving the Performance of Multiscale Molecular Dynamics With a Novel Integrator and an Enhanced Backmapping Method
- 발행사항
- [Sl] : Indiana University, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 125 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-06, Section: B.
- 주기사항
- Advisor: Li, Liang-shi.
- 학위논문주기
- Thesis (Ph.D.)--Indiana University, 2024.
- 초록/해제
- 요약Molecular Dynamics is widely utilized in the fields of chemistry, physics, and material science, offering deep insights into complex systems. However, it is constrained by the limited time scales it can achieve and the pressing demand for simulations of extremely large systems, such as ribosomes and virus capsids. To overcome these limitations, Multiscale Factorization (MF) method has been developed. This method stands out among other acceleration algorithms due to its simplicity and efficiency. To enhance its performance further, a new integrator and an improved backmapping method have been developed, implemented, and validated. Integrating these advancements into MF method enables longer coarse-grain step lengths, at the same time improved accuracy and stability of simulations.
- 일반주제명
- Physical chemistry
- 일반주제명
- Chemistry
- 일반주제명
- Molecular chemistry
- 기타저자
- Indiana University Chemical Physics
- 기본자료저록
- Dissertations Abstracts International. 86-06B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■020 ▼a9798346813866
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■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a541
■1001 ▼aGuo, Xu.
■24510▼aImproving the Performance of Multiscale Molecular Dynamics With a Novel Integrator and an Enhanced Backmapping Method
■260 ▼a[Sl]▼bIndiana University▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a125 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-06, Section: B.
■500 ▼aAdvisor: Li, Liang-shi.
■5021 ▼aThesis (Ph.D.)--Indiana University, 2024.
■520 ▼aMolecular Dynamics is widely utilized in the fields of chemistry, physics, and material science, offering deep insights into complex systems. However, it is constrained by the limited time scales it can achieve and the pressing demand for simulations of extremely large systems, such as ribosomes and virus capsids. To overcome these limitations, Multiscale Factorization (MF) method has been developed. This method stands out among other acceleration algorithms due to its simplicity and efficiency. To enhance its performance further, a new integrator and an improved backmapping method have been developed, implemented, and validated. Integrating these advancements into MF method enables longer coarse-grain step lengths, at the same time improved accuracy and stability of simulations.
■590 ▼aSchool code: 0093.
■650 4▼aPhysical chemistry
■650 4▼aChemistry
■650 4▼aMolecular chemistry
■653 ▼aMultiscale Factorization
■653 ▼aBackmapping method
■653 ▼aMolecular Dynamics
■690 ▼a0494
■690 ▼a0431
■690 ▼a0485
■71020▼aIndiana University▼bChemical Physics.
■7730 ▼tDissertations Abstracts International▼g86-06B.
■790 ▼a0093
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17164790▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
