A new constrained Langevin method: application to protein crystallographic refinement

Matteo Pellegrini, Nick A. Larsen, Todd O. Yeates and Niels Grønbech-Jensen

Physica A: Statistical Mechanics and its Applications, 1998, vol. 261, issue 1, 224-231

Abstract: 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.

Keywords: Constrained dynamics; Protein conformational variability; X-ray refinement (search for similar items in EconPapers)
Date: 1998
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:261:y:1998:i:1:p:224-231

DOI: 10.1016/S0378-4371(98)00375-6

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