Polarizable multipolar electrostatics for cholesterol

Timothy L. Fletcher; Paul L A Popelier

doi:10.1016/j.cplett.2016.06.033

Polarizable multipolar electrostatics for cholesterol

Timothy L. Fletcher, Paul L A Popelier^*

^*Corresponding author for this work

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

Abstract

FFLUX is a novel force field under development for biomolecular modelling, and is based on topological atoms and the machine learning method kriging. Successful kriging models have been obtained for realistic electrostatics of amino acids, small peptides, and some carbohydrates but here, for the first time, we construct kriging models for a sizeable ligand of great importance, which is cholesterol. Cholesterol's mean total (internal) electrostatic energy prediction error amounts to 3.9 kJ mol^-1, which pleasingly falls below the threshold of 1 kcal mol^-1 often cited for accurate biomolecular modelling. We present a detailed analysis of the error distributions.

Original language	English
Pages (from-to)	10-15
Number of pages	6
Journal	Chemical Physics Letters
Volume	659
Early online date	16 Jun 2016
DOIs	https://doi.org/10.1016/j.cplett.2016.06.033
Publication status	Published - 16 Aug 2016

Research Beacons, Institutes and Platforms

Manchester Institute of Biotechnology

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AU - Popelier, Paul L A

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AB - FFLUX is a novel force field under development for biomolecular modelling, and is based on topological atoms and the machine learning method kriging. Successful kriging models have been obtained for realistic electrostatics of amino acids, small peptides, and some carbohydrates but here, for the first time, we construct kriging models for a sizeable ligand of great importance, which is cholesterol. Cholesterol's mean total (internal) electrostatic energy prediction error amounts to 3.9 kJ mol-1, which pleasingly falls below the threshold of 1 kcal mol-1 often cited for accurate biomolecular modelling. We present a detailed analysis of the error distributions.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Polarizable multipolar electrostatics for cholesterol

Abstract

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