Force Fields for Structure Refinement and Computational Drug Design

用于结构细化和计算药物设计的力场

• 批准号: DP150101097
• 负责人: Prof Alan Mark
• 金额: $ 24.41万
• 依托单位: The University of Queensland
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2015
• 资助国家: 澳大利亚
• 起止时间: 2015-01-01 至 2018-12-30
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP150101097
• 关键词: Force; Fields; Structure; Refinement; Computational

The ability to model molecular systems at an atomic level, as used in protein structure refinement or computational drug design, is critically dependent on the accuracy with which inter-atomic interactions are represented. Highly optimised and well-validated interaction parameters are available for common biomolecules, such as amino acids, sugars and lipids, but not for co-factors, substrates and potential drug molecules, or other molecules of interest such as polymers and dendrimers. The aim of this project is to develop and validate geometric and interaction parameters (force fields) for complex organic molecules and use these to facilitate bio-molecular structure refinement and computational drug design.

在原子水平上对分子系统进行建模的能力，如在蛋白质结构优化或计算药物设计中所使用的，关键取决于原子间相互作用的准确性。高度优化和充分验证的相互作用参数可用于常见的生物分子，如氨基酸，糖和脂质，但不适用于辅因子，底物和潜在的药物分子，或其他感兴趣的分子，如聚合物和树枝状聚合物。该项目的目的是开发和验证复杂有机分子的几何和相互作用参数（力场），并使用这些参数来促进生物分子结构优化和计算药物设计。