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Coarse-grained modelling of the intrinsically disordered protein Histatin 5 in solution. Monte Carlo simulations in combination with SAXS.

Cragnell, Carolina LU ; Durand, Dominique; Cabane, Bernard and Skepö, Marie LU (2016) In Proteins
Abstract
Monte Carlo simulations and coarse-grained modelling have been used to analyze Histatin 5, which is an unstructured short cationic salivary peptide known to have anti-candidical properties. The calculated scattering functions have been compared with intensity curves and the distance distribution function P(r) obtained from SAXS, at both high and low salt concentrations. The aim is to achieve a molecular understanding and a physico-chemical insight of the obtained SAXS results and to gain information of conformational changes of Histatin 5 due to altering salt content, charge distribution, and net charge. From a modelling perspective, the accuracy of the electrostatic interaction is of special interest. The used coarse-grained model is... (More)
Monte Carlo simulations and coarse-grained modelling have been used to analyze Histatin 5, which is an unstructured short cationic salivary peptide known to have anti-candidical properties. The calculated scattering functions have been compared with intensity curves and the distance distribution function P(r) obtained from SAXS, at both high and low salt concentrations. The aim is to achieve a molecular understanding and a physico-chemical insight of the obtained SAXS results and to gain information of conformational changes of Histatin 5 due to altering salt content, charge distribution, and net charge. From a modelling perspective, the accuracy of the electrostatic interaction is of special interest. The used coarse-grained model is based on the primitive model in which charged hard spheres differing in charge and in size represent the ionic particles, and the solvent only enters the model through its relative permittivity. The Hamiltonian of the model comprises three different contributions: (i) excluded volumes, (ii) electrostatic, and (iii) van der Waals interactions. Even though the model can be considered as gross omitting atomistic details, a great correspondence is obtained with experimental results. This article is protected by copyright. All rights reserved. (Less)
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organization
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Contribution to journal
publication status
published
subject
in
Proteins
publisher
John Wiley & Sons
external identifiers
  • pmid:26914439
  • scopus:84960970822
  • wos:000381160100006
ISSN
0887-3585
DOI
10.1002/prot.25025
language
English
LU publication?
yes
id
b1c1c2c4-7115-4b43-b795-8c79624ff83e (old id 8821679)
date added to LUP
2016-03-07 16:14:41
date last changed
2017-07-09 04:11:58
@article{b1c1c2c4-7115-4b43-b795-8c79624ff83e,
  abstract     = {Monte Carlo simulations and coarse-grained modelling have been used to analyze Histatin 5, which is an unstructured short cationic salivary peptide known to have anti-candidical properties. The calculated scattering functions have been compared with intensity curves and the distance distribution function P(r) obtained from SAXS, at both high and low salt concentrations. The aim is to achieve a molecular understanding and a physico-chemical insight of the obtained SAXS results and to gain information of conformational changes of Histatin 5 due to altering salt content, charge distribution, and net charge. From a modelling perspective, the accuracy of the electrostatic interaction is of special interest. The used coarse-grained model is based on the primitive model in which charged hard spheres differing in charge and in size represent the ionic particles, and the solvent only enters the model through its relative permittivity. The Hamiltonian of the model comprises three different contributions: (i) excluded volumes, (ii) electrostatic, and (iii) van der Waals interactions. Even though the model can be considered as gross omitting atomistic details, a great correspondence is obtained with experimental results. This article is protected by copyright. All rights reserved.},
  author       = {Cragnell, Carolina and Durand, Dominique and Cabane, Bernard and Skepö, Marie},
  issn         = {0887-3585},
  language     = {eng},
  month        = {02},
  publisher    = {John Wiley & Sons},
  series       = {Proteins},
  title        = {Coarse-grained modelling of the intrinsically disordered protein Histatin 5 in solution. Monte Carlo simulations in combination with SAXS.},
  url          = {http://dx.doi.org/10.1002/prot.25025},
  year         = {2016},
}