A new constrained Langevin method: application to protein crystallographic refinement

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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Year of publication:	1998
Authors:	Pellegrini, Matteo ; Larsen, Nick A. ; Yeates, Todd O. ; Grønbech-Jensen, Niels
Published in:	Physica A: Statistical Mechanics and its Applications. - Elsevier, ISSN 0378-4371. - Vol. 261.1998, 1, p. 224-231
Publisher:	Elsevier
Subject:	Constrained dynamics \| Protein conformational variability \| X-ray refinement

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Type of publication:	Article
Source:	RePEc - Research Papers in Economics

Persistent link: https://www.econbiz.de/10011063487