New constrained Langevin method: application to protein crystallographic refinement

被引：0
|
作者：
Pellegrini, Matteo [1 ]
Larsen, Nick A. [1 ]
Yeates, Todd O. [1 ]
Gronbech-Jensen, Niels [1 ]
机构：
[1] Univ of California, Los Angeles, United States
来源：
Physica A: Statistical Mechanics and its Applications | 1998年 / 261卷 / 1-2期
关键词：
Computer simulation - Conformations - Crystallography - Iterative methods - Lagrange multipliers - Linear equations - Molecular dynamics - Proteins;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We present an algorithm to perform Langevin simulations with constraints. The algorithm iteratively solves a set of linear equations to find the Lagrange multipliers that satisfy the constraints. We apply the algorithm to a polypeptide, and demonstrate that it is stable within a range of timesteps. The algorithm is then used to perform X-ray crystallographic refinement of proteins.
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页码：224 / 231
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