Molecular Dynamics Simulations of Carbohydrate Solvation

碳水化合物溶剂化的分子动力学模拟

• 批准号: 9307690
• 负责人: John Brady
• 金额: $ 26.7万
• 依托单位: Cornell Univ - State: AWDS MADE PRIOR MAY 2010
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-12-15 至 1997-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9307690&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Simulations; Carbohydrate; Solvation

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting work by John W. Brady, Jr. at Cornell University on molecular dynamics simulation of the conformations and dynamics of carbohydrates in water solution. The work includes parameterization of a molecular dynamics program especially designed to reproduce the factors controlling carbohydrate conformational flexibility as affected by aqueous solvation. Theoretical prediction of molecular structure by use of empirically derived vibrational force and interaction constants has had much success both for small molecules and in large DNA and protein studies. Little effort has been expended on the biologically significant family of carbohydrates, probably because of the difficulties presented by their polyfunctional, highly flexible structures. Dr. Brady is attempting to extend the use of molecular mechanics to these systems so that the technique can be used in studies of cell binding, antigenicity, and viral attack.

化学系的理论和计算化学项目支持了约翰·W.小布雷迪在康奈尔大学的分子动力学模拟的构象和动力学的碳水化合物在水溶液中。这项工作包括参数化的分子动力学程序，特别是设计来重现碳水化合物构象的灵活性，受水溶剂化的影响的因素。 通过使用经验推导的振动力和相互作用常数的分子结构的理论预测已经在小分子和大的DNA和蛋白质研究中取得了很大的成功。 几乎没有努力花费在生物学上重要的碳水化合物家族上，可能是因为它们的多功能，高度灵活的结构所带来的困难。 布雷迪博士正试图将分子力学的应用扩展到这些系统，以便该技术可用于细胞结合、抗原性和病毒攻击的研究。