Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
基本信息
- 批准号:0131482
- 负责人:
- 金额:$ 28.05万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2002
- 资助国家:美国
- 起止时间:2002-01-15 至 2005-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Joel Bowman of Emory University is supported by the Theoretical and Computational Chemistry Program to investigate improved computational methodologies with the aim of performing molecular dynamics calculations more efficiently than is currently possible. This research will avoid a major computational bottleneck by using a novel method based on Hermite interpolation that will provide information on molecular motion using much sparser data. The new codes, to be developed in collaboration with a numerical analyst, will be made available to the scientific community. The new methodologies will be applied to studies of ketene photodissociation and the vibrational energies of the hydronium ion. Research outcomes are expected to advance computational methods and the ability to understand molecular processes of importance in chemistry and biochemistry. Powerful computer programs currently exist to predict realistically the rates of chemical processes of importance in the diverse areas such as atmospheric chemistry, environmental chemistry, combustion chemistry, protein folding, and enzyme catalysis. The methods and software that will be developed in this project will enable faster and more efficient use of these programs to predict, interpret, and guide experiments that explore useful chemical and biochemical phenomena.
埃默里大学的Joel Bowman得到了理论和计算化学计划的支持,以研究改进的计算方法,目的是比目前更有效地进行分子动力学计算。 这项研究将避免一个主要的计算瓶颈,通过使用一种新的方法,厄米插值的基础上,将提供信息的分子运动,使用更稀疏的数据。 将与一名数字分析员合作制定的新代码将提供给科学界。 这些新方法将被应用于乙烯酮的光解和水合氢离子的振动能的研究。 研究成果有望推进计算方法和理解化学和生物化学中重要分子过程的能力。 目前存在强大的计算机程序来预测现实的速率的化学过程的重要性,在不同的领域,如大气化学,环境化学,燃烧化学,蛋白质折叠和酶催化。 在这个项目中开发的方法和软件将使这些程序能够更快,更有效地用于预测,解释和指导探索有用的化学和生物化学现象的实验。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Joel Bowman其他文献
Castrate-resistant prostate cancer response to taxane is determined by an HNF1-dependent apoptosis resistance circuit
去势抵抗性前列腺癌对紫杉烷类药物的反应由一个依赖肝细胞核因子1(HNF1)的凋亡抗性回路所决定 。
- DOI:
10.1016/j.xcrm.2024.101868 - 发表时间:
2024-12-17 - 期刊:
- 影响因子:10.600
- 作者:
Ilya S. Senatorov;Joel Bowman;Keith H. Jansson;Aian Neil Alilin;Brian J. Capaldo;Ross Lake;Morgan Riba;Yasmine C. Abbey;Crystal Mcknight;Xiaohu Zhang;Sonam Raj;Michael L. Beshiri;Paul Shinn;Holly Nguyen;Craig J. Thomas;Eva Corey;Kathleen Kelly - 通讯作者:
Kathleen Kelly
The Life‐cycle Dynamics of Zombie Companies amongst Listed Firms in China
- DOI:
10.1111/cwe.12442 - 发表时间:
2022-09 - 期刊:
- 影响因子:0
- 作者:
Joel Bowman - 通讯作者:
Joel Bowman
Joel Bowman的其他文献
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{{ truncateString('Joel Bowman', 18)}}的其他基金
Theoretical & Computational Studies of Molecular Dynamics
理论
- 批准号:
1463552 - 财政年份:2015
- 资助金额:
$ 28.05万 - 项目类别:
Continuing Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
- 批准号:
1145227 - 财政年份:2012
- 资助金额:
$ 28.05万 - 项目类别:
Standard Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
- 批准号:
0848233 - 财政年份:2009
- 资助金额:
$ 28.05万 - 项目类别:
Standard Grant
Collaborative Research: Cyberinfrastructure and Research Facilities: Center for studying electronic structure and spectroscopy of open shell and electronically excited species
合作研究:网络基础设施和研究设施:开放壳层和电子激发物种的电子结构和光谱研究中心
- 批准号:
0625237 - 财政年份:2006
- 资助金额:
$ 28.05万 - 项目类别:
Continuing Grant
Purchase of an X-ray Powder Diffractometer
购买X射线粉末衍射仪
- 批准号:
0541752 - 财政年份:2006
- 资助金额:
$ 28.05万 - 项目类别:
Standard Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
- 批准号:
0446527 - 财政年份:2005
- 资助金额:
$ 28.05万 - 项目类别:
Continuing Grant
ITR: Fast Molecular Dynamics and High-Dimensional Interpolation
ITR:快速分子动力学和高维插值
- 批准号:
0219331 - 财政年份:2002
- 资助金额:
$ 28.05万 - 项目类别:
Standard Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
- 批准号:
9873571 - 财政年份:1999
- 资助金额:
$ 28.05万 - 项目类别:
Continuing Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
- 批准号:
9423162 - 财政年份:1995
- 资助金额:
$ 28.05万 - 项目类别:
Continuing Grant
Theoretical Studies of Vibrations and Dynamics of Unusual Molecules
异常分子振动和动力学的理论研究
- 批准号:
9200434 - 财政年份:1992
- 资助金额:
$ 28.05万 - 项目类别:
Continuing Grant
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$ 28.05万 - 项目类别:
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Theoretical and computational studies of electron and positron collisions with atomic and molecular systems
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Theoretical & Computational Studies of Molecular Dynamics
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1463552 - 财政年份:2015
- 资助金额:
$ 28.05万 - 项目类别:
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Computational and theoretical studies of electron and positron collisions with atomic and molecular systems
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