Using force-field grids for sampling translation/rotation of partially rigid macromolecules

Mihaly Mezei

doi:10.3390/a10010006

Using force-field grids for sampling translation/rotation of partially rigid macromolecules

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	6
Journal	Algorithms
Volume	10
Issue number	1
DOIs	https://doi.org/10.3390/a10010006
State	Published - 2017

Keywords

Force-field grid
Monte Carlo
Partially flexible molecules
Protein loops

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title = "Using force-field grids for sampling translation/rotation of partially rigid macromolecules",

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.",

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Using force-field grids for sampling translation/rotation of partially rigid macromolecules

Abstract

Keywords

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