Molecular Dynamics Simulations of Carbohydrate Solvation

化学部的理论和计算化学计划支持小约翰·W·布雷迪的工作。他在康奈尔大学从事碳水化合物在水溶液中构象和动力学的分子动力学模拟。这项工作包括分子动力学程序的参数化，该程序专门设计用于重现控制碳水化合物构象灵活性的因素，这些因素受水溶剂化作用的影响。利用经验得出的振动力和相互作用常数对分子结构进行理论预测，在小分子和大型DNA和蛋白质研究中都取得了很大的成功。在具有生物学意义的碳水化合物家族上花费的努力很少，可能是因为它们的多功能、高度灵活的结构带来了困难。布雷迪博士正试图将分子力学的使用扩展到这些系统，以便该技术可以用于细胞结合、抗原性和病毒攻击的研究。

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.