DEVELOPMENT AND TESTING OF IMPROVED ?XED-CHARGE FORCE ?ELDS FOR PROTEINS

改进的蛋白质固定电荷力场的开发和测试

• 批准号: 8364361
• 负责人: David A Case
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364361
• 关键词: Biomedical Research; Charge; Development; Electrostatics; Ensure; Environment; Funding; Goals; Grant; High Performance Computing; Modeling; National Center for Research Resources; Principal Investigator; Property; Proteins; Research; Research Infrastructure; Resources; Side; Solutions; Source; System; Testing; Torsion; United States National Institutes of Health; Vertebral column; base; cost; improved

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Our goal in this project is to develop and test protein force ?elds that ?t into the constraints of Anton (i.e. that employ simple functional forms and ?xed-charge models for electrostatics) while providing improved energetic and structural ?delity to the underlying protein energy landscape. In this way, we can help to ensure that the next round of Anton allocations will pay greater scientific dividends by providing a better understanding of the strengths and limitations of the force ?elds being used, and by providing access to new force ?elds with improved properties. Force fields based on Amberff99SB, but with new backbone and side-chain torsion parameters, and new atomic charges, will be tested on four protein systems, in both solution and crystalline environments.

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 我们在这个项目中的目标是开发和测试蛋白质力？ELS这？t到安东的约束（即采用简单的功能形式和？xed-charge模型的静电），同时提供改进的能量和结构？对潜在的蛋白质能量景观的影响。通过这种方式，我们可以帮助确保下一轮的安东分配将支付更大的科学红利，通过提供更好的了解力量的优势和局限性？通过提供新的力量？具有改进的 特性.基于Amberff 99 SB的力场，但具有新的主链和侧链扭转参数以及新的原子电荷，将在溶液和晶体环境中对四种蛋白质系统进行测试。