Explicit factorization of external coordinates in constrained statistical mechanics models
Explicit factorization of external coordinates in constrained statistical mechanics models
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DOI：
10.1002/jcc.20499
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发表时间：
2006-11-15
影响因子：
3
通讯作者：
Calvo, Ivan
中科院分区：
文献类型：
--
作者：
Echenique, Pablo;Calvo, Ivan
如果一个大分子被描述为曲线坐标或刚性约束，在蒙特卡洛模拟中必须采样的平衡概率密度包括不同质量度量张量的决定因素。在这项工作中，作者明确地写出了质量度量张量G和约化质量度量张量g的行列式，对于任何分子，一般的内部坐标和任意约束，作为两个函数的乘积;一个只依赖于描述系统整体平移和旋转的外部坐标，另一个只依赖于内部坐标。这项工作扩展了文献中以前的结果，证明与充分的一般性，一个可以整合出的外部坐标和进行Monte Carlo模拟的内部构象空间的大分子。(C)2006 Wiley Periodicals，Inc.
If a macromolecule is described by curvilinear coordinates or rigid constraints are imposed, the equilibrium probability density that must be sampled in Monte Carlo simulations includes the determinants of different mass-metric tensors. In this work, the authors explicitly write the determinant of the mass-metric tensor G and of the reduced mass-metric tensor g, for any molecule, general internal coordinates and arbitrary constraints, as a product of two functions; one depending only on the external coordinates that describe the overall translation and rotation of the system, and the other only on the internal coordinates. This work extends previous results in the literature, proving with full generality that one may integrate out the external coordinates and perform Monte Carlo simulations in the internal conformational space of macromolecules. (C) 2006 Wiley Periodicals, Inc.