Theoretical Studies of the Hydrated Electron, Excess Electrons Interacting with Water and Methanol Clusters, and of Biomolecule Energy Landscapes
水合电子、多余电子与水和甲醇簇相互作用以及生物分子能量景观的理论研究
基本信息
- 批准号:0809457
- 负责人:
- 金额:$ 44.5万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2008
- 资助国家:美国
- 起止时间:2008-08-01 至 2011-10-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Kenneth Jordan of the University of Pittsburgh is supported by an award from the Theoretical and Computational Chemistry program for research to develop theoretical methods for understanding hydrated electrons and flexible biomolecules. The work is producing an enhanced understanding of the behavior of excess electrons in hydrogen-bonding solvents and of the role of weak interactions on the properties of biomolecules and of water on graphitic surfaces. Many important chemical and biological processes, including electrochemical processes and electron transfer in photosynthesis, are driven by excess electrons in the presence of water. Despite the large number of experimental and theoretical studies of the hydrated electron and of the excess electron attached to water clusters, a comprehensive understanding of the structures and dynamics of these species is lacking. The theoretical studies being carried out by the Jordan group employ state-of-the-art electron-water and water-water potentials to simulate negatively-charged water clusters of a larger size than has been possible in the past. The work also includes two projects that advance knowledge in the area of weak interactions. The first of these involves characterizing the conformational potential energy landscape of beta dipeptides and tripeptides, while the second involves the development of accurate potentials describing the interaction between a water monomer and the graphite surface. The ultimate goal of this project is to perform simulations of water on graphite surfaces and confined in carbon nanotubes using the newly developed, accurate force fields. The work is having a broader impact on many fields of science and its impact is further broadened through the PI's extensive educational and outreach activities with the Telluride Center.
匹兹堡大学的肯尼斯·乔丹得到了理论和计算化学项目颁发的奖项的支持,该奖项旨在开发理解水合电子和柔性生物分子的理论方法。这项工作加深了人们对过剩电子在氢键溶剂中的行为以及弱相互作用对生物分子和石墨表面水性质的作用的理解。许多重要的化学和生物过程,包括电化学过程和光合作用中的电子转移,都是在水存在的情况下由多余的电子驱动的。尽管对水合电子和附着在水团簇上的过剩电子进行了大量的实验和理论研究,但对这些物种的结构和动力学缺乏全面的了解。乔丹小组正在进行的理论研究使用最先进的电子水和水水势来模拟带负电的水团簇,其大小比过去可能的更大。这项工作还包括两个促进弱相互作用领域知识的项目。其中第一个涉及表征β二肽和三肽的构象势能,而第二个涉及描述水单体与石墨表面相互作用的精确势能的发展。该项目的最终目标是使用新开发的精确力场来模拟水在石墨表面和限制在碳纳米管中的情况。这项工作正在对许多科学领域产生更广泛的影响,通过与特勒里德中心开展广泛的教育和外联活动,它的影响进一步扩大。
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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Kenneth Jordan其他文献
Rural Tourism: A Grounded Theory on Limited Stakeholder Advocacy
乡村旅游:有限利益相关者倡导的基础理论
- DOI:
10.14738/abr.68.5127 - 发表时间:
2018 - 期刊:
- 影响因子:1
- 作者:
Angela G. Sebby;Kenneth Jordan - 通讯作者:
Kenneth Jordan
Kenneth Jordan的其他文献
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{{ truncateString('Kenneth Jordan', 18)}}的其他基金
Theoretical Studies of Non-Valence Correlation-Bound and Temporary Anions
非价相关束缚和临时阴离子的理论研究
- 批准号:
1762337 - 财政年份:2018
- 资助金额:
$ 44.5万 - 项目类别:
Continuing Grant
Theoretical Studies of Non-Valence Correlation-Bound Anions and of Positron-Molecule Complexes
非价相关束缚阴离子和正电子分子配合物的理论研究
- 批准号:
1362334 - 财政年份:2014
- 资助金额:
$ 44.5万 - 项目类别:
Standard Grant
Theoretical Studies of Excess Electrons Interacting with Water Clusters and of Water on Graphitic Surfaces
多余电子与水团簇相互作用以及石墨表面水相互作用的理论研究
- 批准号:
1111235 - 财政年份:2011
- 资助金额:
$ 44.5万 - 项目类别:
Standard Grant
Theoretical Studies of Water Clusters with Excess Protons and Electrons and of Biomolecule Energy Landscapes
具有过量质子和电子的水团簇以及生物分子能量景观的理论研究
- 批准号:
0518253 - 财政年份:2005
- 资助金额:
$ 44.5万 - 项目类别:
Continuing Grant
Acquisition of a Computer Cluster for Molecular and Materials Simulations
获取用于分子和材料模拟的计算机集群
- 批准号:
0421024 - 财政年份:2004
- 资助金额:
$ 44.5万 - 项目类别:
Standard Grant
Theoretical Studies of Water Clusters Interacting with Excess Electrons, Protons, and Halide Ions
水团簇与过量电子、质子和卤化物离子相互作用的理论研究
- 批准号:
0078528 - 财政年份:2000
- 资助金额:
$ 44.5万 - 项目类别:
Continuing Grant
A Parallel Processing Facility for Computational Chemistry and Materials Modeling
用于计算化学和材料建模的并行处理设施
- 批准号:
9871124 - 财政年份:1998
- 资助金额:
$ 44.5万 - 项目类别:
Standard Grant
Research Experiences for Undergraduates in Chemistry at the University of Pittsburgh
匹兹堡大学化学专业本科生的研究经历
- 批准号:
9619950 - 财政年份:1997
- 资助金额:
$ 44.5万 - 项目类别:
Continuing Grant
Theoretical Studies of Molecular Ions and Clusters
分子离子和团簇的理论研究
- 批准号:
9422210 - 财政年份:1995
- 资助金额:
$ 44.5万 - 项目类别:
Standard Grant
Theoretical Study of Molecular Ions and Clusters
分子离子和团簇的理论研究
- 批准号:
9121306 - 财政年份:1992
- 资助金额:
$ 44.5万 - 项目类别:
Continuing Grant
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Cryogenic Ion Spectroscopy Studies of Ion-Receptor Interactions in Water Soluble Molecular Recognition Complexes and Their Hydrated Clusters
水溶性分子识别配合物及其水合簇中离子-受体相互作用的低温离子光谱研究
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2154271 - 财政年份:2022
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Multiple quantum filtered NMR studies of D2O in hydrated materials
水合材料中 D2O 的多重量子过滤 NMR 研究
- 批准号:
466235-2014 - 财政年份:2014
- 资助金额:
$ 44.5万 - 项目类别:
University Undergraduate Student Research Awards
Multiple quantum filtered NMR studies of D2O in hydrated materials
水合材料中 D2O 的多重量子过滤 NMR 研究
- 批准号:
466236-2014 - 财政年份:2014
- 资助金额:
$ 44.5万 - 项目类别:
University Undergraduate Student Research Awards
Multiple quantum filtered NMR studies of D2O in hydrated polymers and bimolecular matrixes
水合聚合物和双分子基质中 D2O 的多重量子过滤 NMR 研究
- 批准号:
450674-2013 - 财政年份:2013
- 资助金额:
$ 44.5万 - 项目类别:
University Undergraduate Student Research Awards
MQF NMR studies of D2O in hydrated polymers and bimolecular matrixes
水合聚合物和双分子基质中 D2O 的 MQF NMR 研究
- 批准号:
430840-2012 - 财政年份:2012
- 资助金额:
$ 44.5万 - 项目类别:
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Microwave Studies of Hydrated Acids and Ion Pairs
水合酸和离子对的微波研究
- 批准号:
0845290 - 财政年份:2009
- 资助金额:
$ 44.5万 - 项目类别:
Standard Grant
Studies on the structure and internal-motion of the micro-hydrated clusters of bio-related molecules by microwave spectroscopy
微波光谱研究生物相关分子微水合团簇的结构和内部运动
- 批准号:
18550012 - 财政年份:2006
- 资助金额:
$ 44.5万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Development of time-resolved photoelectron imaging for studies on hydrated electron
用于研究水合电子的时间分辨光电子成像的发展
- 批准号:
14204063 - 财政年份:2002
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