POLARIZABLE FORCE FIELDS FOR PEPTIDES AND PROTEINS

肽和蛋白质的极化力场

• 批准号: 2869887
• 负责人: Murco Ringnalda
• 金额: $ 37.5万
• 依托单位: SCHRODINGER, INC.
• 依托单位国家: 美国
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-04-18 至 2001-03-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/2869887
• 关键词: biomedical equipment; biomedical equipment development; chemical models; dielectric property; dipole moment; intermolecular interaction; ionic bond; peptides; proteins; quantum chemistry; solvents; water

DESCRIPTION: (Adapted form the applicant's abstract) Schrodinger, Inc. proposes to continue developing a novel polarizable force field for proteins and peptides based upon a fluctuating charge (FQ) and dipole model. The force field will include polarizability and solvent effects at a minimal computational cost. Phase I preliminary results show that the FQ model can be fit directly to quantum chemical data for peptides and that the resulting model provides an excellent reproduction of quantum chemical many body energetics of polypeptides. In Phase II, Schrodinger will first use the FQ model to construct a full polarizable force field by constructing a transferable functional form for the electrostatics and then adding van der Waals and valence terms. Secondly, Schrodinger will develop both explicit water and continuum dielectric models of aqueous solvation so that the modeling with the polarizable force field can be carried out in the actual biological environment. The polarizable force field and solvation models will be implemented in a robust molecular modeling code with fast simulation algorithms. Lastly, the force field and simulation algorithms will be rigorously tested to validate that they provide significant improvements over existing fixed charge force fields. PROPOSED COMMERCIAL APPLICATION: NOT AVAILABLE

描述：（根据申请人摘要改编）Schrodinger，Inc.提出 继续为蛋白质开发新的可极化力场， 基于波动电荷（FQ）和偶极模型的肽。力场 将包括极化率和溶剂效应在最小的计算 成本第一阶段的初步结果表明，FQ模型可以直接拟合到 肽的量子化学数据，并由此产生的模型提供了一个 量子化学多体能量学的完美再现 多肽。 在第二阶段，薛定谔将首先使用FQ模型构建一个完整的 通过构造可传递的函数形式， 静电学，然后加入货车范德华和价项。第二、 薛定谔将开发显式水和连续介质模型， 水溶剂化，使得可以用可极化力场建模。 在实际的生物环境中进行。极化力场 和溶剂化模型将在强大的分子建模代码中实现 快速模拟算法。最后，力场和仿真 算法将进行严格的测试，以验证它们提供了重要的 对现有固定电荷力场的改进。 拟议商业应用：不可用