Multi-scaled Modeling of Electrostatic and Polarization Effects in Biomolecules
生物分子静电和极化效应的多尺度建模
基本信息
- 批准号:10250389
- 负责人:
- 金额:$ 39.25万
- 依托单位:
- 依托单位国家:美国
- 项目类别:
- 财政年份:2019
- 资助国家:美国
- 起止时间:2019-09-01 至 2024-08-31
- 项目状态:已结题
- 来源:
- 关键词:AddressAreaChargeCommunitiesComputer ModelsDiseaseDrug DesignElectrostaticsEventGaussian modelGrainKnowledge DiscoveryMedicalMethodsModelingMolecularPhasePhysicsPlayProcessRoleSolventsStructureSystembasecomputer studiescomputerized toolsdensityexperimental studyinsightmulti-scale modelingnovelsimulationtool
项目摘要
Project Summary
Physics-based atomistic simulations of biomolecules offer a range of testable observables, providing critical
mechanistic insights that are largely inaccessible to experiment. However challenging processes, such as
order-disorder transitions, ionic interactions, and interface events near biomembrane, are difficult to model
quantitatively with existing approaches. The difficulty comes from the requirement of accurate modeling of
electrostatic and polarization effects in different structural states and different solvent phases. This is not easily
achievable if we demand that our atomistic model is efficient enough for typical molecular processes. Our
central hypothesis to address the accuracy issue is that biomolecules in different solvent phases and in
different structural states can only be modeled with satisfactory transferability within polarizable electrostatics
frameworks. In a major shift from existing approaches, we are exploring a polarizable Gaussian Multipole
model, where all charges and multipoles are represented by Gaussian densities instead of classical points. On
the other hand polarization treatments invariably reduce simulation efficiency, leading to a more pronounced
efficiency issue. Thus a second major difference from existing approaches is our concurrent focus on efficiency
based on a multi-scaled framework with all-atom polarizable, coarse-grained polarizable, and continuum
polarizable models, which are consistent with each other. This allows them to be more easily interfaced in
multi-scaled simulation methods. Our plan can be summarized in the following four areas. First we will develop
a novel polarizable force field. Second we will develop and extend continuum polarizable solvent models
consistent with the new polarizable force field. Third a coarse-grained polarizable force field will be developed.
Finally, we will continue to apply our computational models and tools to study interesting biomedical problems
that best demonstrate the potentials of the new models. We will concurrently disseminate the new models and
tools to positively impact the biomedical community. Through these concerned efforts, we will offer the
community a multi-scaled set of computer models to model biomolecular electrostatics and polarization for a
range of interesting systems of biomedical importance.
项目总结
项目成果
期刊论文数量(0)
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会议论文数量(0)
专利数量(0)
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{{ truncateString('RAY LUO', 18)}}的其他基金
Multi-scaled Modeling of Electrostatic and Polarization Effects in Biomolecules
生物分子静电和极化效应的多尺度建模
- 批准号:
10000166 - 财政年份:2019
- 资助金额:
$ 39.25万 - 项目类别:
Multi-scaled Modeling of Electrostatic and Polarization Effects in Biomolecules
生物分子静电和极化效应的多尺度建模
- 批准号:
10471300 - 财政年份:2019
- 资助金额:
$ 39.25万 - 项目类别:
AMBER/PBSA: An Open-Source Computer Program for Accurate and Scalable Solvation A
AMBER/PBSA:用于精确且可扩展求解的开源计算机程序 A
- 批准号:
7855500 - 财政年份:2010
- 资助金额:
$ 39.25万 - 项目类别:
AMBER/PBSA: An Open-Source Computer Program for Accurate and Scalable Solvation A
AMBER/PBSA:用于精确且可扩展求解的开源计算机程序 A
- 批准号:
8260360 - 财政年份:2010
- 资助金额:
$ 39.25万 - 项目类别:
AMBER/PBSA: An Open-Source Computer Program for Accurate and Scalable Solvation Analysis ofBiomolecules
AMBER/PBSA:用于精确且可扩展的生物分子溶剂化分析的开源计算机程序
- 批准号:
9015448 - 财政年份:2010
- 资助金额:
$ 39.25万 - 项目类别:
AMBER/PBSA: An Open-Source Computer Program for Accurate and Scalable Solvation Analysis ofBiomolecules
AMBER/PBSA:用于精确且可扩展的生物分子溶剂化分析的开源计算机程序
- 批准号:
8888032 - 财政年份:2010
- 资助金额:
$ 39.25万 - 项目类别:
AMBER/PBSA: An Open-Source Computer Program for Accurate and Scalable Solvation A
AMBER/PBSA:用于精确且可扩展求解的开源计算机程序 A
- 批准号:
8464744 - 财政年份:2010
- 资助金额:
$ 39.25万 - 项目类别:
AMBER/PBSA: An Open-Source Computer Program for Accurate and Scalable Solvation A
AMBER/PBSA:用于精确且可扩展求解的开源计算机程序 A
- 批准号:
8052808 - 财政年份:2010
- 资助金额:
$ 39.25万 - 项目类别:
Determinants of Folding Mechanism in Small Proteins
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$ 39.25万 - 项目类别:
Determinants of Folding Mechanism in Small Proteins
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7103497 - 财政年份:2004
- 资助金额:
$ 39.25万 - 项目类别:
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