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Algorithms 2017, 10(1), 6; doi:10.3390/a10010006

Using Force-Field Grids for Sampling Translation/Rotation of Partially Rigid Macromolecules

Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, NY 10029, USA
Academic Editor: Henning Fernau
Received: 30 October 2016 / Revised: 19 December 2016 / Accepted: 23 December 2016 / Published: 4 January 2017
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Abstract

An algorithm is presented for the simulation of two partially flexible macromolecules where the interaction between the flexible parts and rigid parts is represented by energy grids associated with the rigid part of each macromolecule. The proposed algorithm avoids the transformation of the grid upon molecular movement at the expense of the significantly lesser effect of transforming the flexible part. View Full-Text
Keywords: force-field grid; protein loops; Monte Carlo; partially flexible molecules force-field grid; protein loops; Monte Carlo; partially flexible molecules
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Mezei, M. Using Force-Field Grids for Sampling Translation/Rotation of Partially Rigid Macromolecules. Algorithms 2017, 10, 6.

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