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.

引用

页码：224 / 231

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