会员体验
专利管家(专利管理)
工作空间(专利管理)
风险监控(情报监控)
数据分析(专利分析)
侵权分析(诉讼无效)
联系我们
交流群
官方交流:
QQ群: 891211   
微信请扫码    >>>
现在联系顾问~
热词
    • 9. 发明公开
    • SYSTEMS AND METHODS FOR IDENTIFYING THERMODYNAMIC EFFECTS OF ATOMIC CHANGES TO POLYMERS
    • 系统和用于鉴定的原子更改THERMO动态效应在聚合物中
    • EP2973132A4
    • 2017-01-25
    • EP14762610
    • 2014-03-13
    • ZYMEWORKS INC
    • LAKATOS GREGORYMCWHIRTER JAMES LIAM
    • G06F19/10C07K1/00C12P21/00
    • G06F17/5009G06F17/10G06F19/16
    • Systems and methods for evaluating thermodynamics of atomic changes in a polymer include using a first portion of a refined derived set of three-dimensional coordinates for a derivation of the polymer, which incorporates the atomic change under study, to compute a first effective atomistic Hessian. A second effective atomistic Hessian is computed using a second portion of a refined native set of three-dimensional coordinates for the native polymer. Atoms in the first and second portions are identical. A thermodynamic property of the first portion is determined using the refined derived set of three-dimensional coordinates and the first effective atomistic Hessian. A thermodynamic property of the second portion of the native polymer is determined using the refined native set of three-dimensional coordinates and the second effective atomistic Hessian. The effect of the atomic changes is quantified by taking the difference between the calculated thermodynamic properties of the first and second portions.
    • 系统和用于评价的在聚合物原子更改热力学方法包括使用一个精制衍生集的三维坐标中的第一部分,用于聚合物,结合有原子变更替补的推导,来计算的第一有效原子论Hessian矩阵。 第二有效原子论的Hessian使用精制天然组用于天然聚合物的三维坐标中的第二部分来计算。 在第一和第二部分的原子是相同的。 所述第一部分的热力学性质是使用三维坐标的精衍生的集合和所述第一有效原子论海森确定性开采。 天然聚合物的第二部分的热力学性质是使用三维坐标的精制天然集合和第二有效原子论海森确定性开采。 的原子变化的影响是通过取第一和第二部分的计算的热力学性质之间的差异进行量化。