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Title: Effect of surface attractive strength on structural transitions of a confined HP lattice protein

Abstract

We investigate the influence of surface attractive strength on structural transitions of a hydrophobic-polar (HP) lattice protein confined in a slit formed by two parallel, attractive walls. We apply Wang-Landau sampling together with efficient Monte Carlo updates to estimate the density of states of the system. The conformational transitions, namely, the debridging process and hydrophobic core formation, can be identified by analyzing the specific heat together with several structural observables, such as the numbers of surface contacts, the number of hydrophobic pairs, and radii of gyration in different directions. As temperature decreases, we find that the occurrence of the debridging process is conditional depending on the surface attractive strength. This, in turn, affects the nature of the hydrophobic core formation that takes place at a lower temperature. We illustrate these observations with the aid of a HP protein chain with 48 monomers.

Authors:
 [1];  [2];  [3];  [1]
  1. University of Georgia, Athens, GA
  2. ORNL
  3. ETH Zurich, Switzerland
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1223647
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Conference: XXVI IUPAP Conference on Computational Physics, CCP2014, Boston, MA, USA, 20140811, 20140814
Country of Publication:
United States
Language:
English

Citation Formats

Pattanasiri, Busara, Li, Ying Wai, Wuest, Thomas, and Landau, David P. Effect of surface attractive strength on structural transitions of a confined HP lattice protein. United States: N. p., 2015. Web.
Pattanasiri, Busara, Li, Ying Wai, Wuest, Thomas, & Landau, David P. Effect of surface attractive strength on structural transitions of a confined HP lattice protein. United States.
Pattanasiri, Busara, Li, Ying Wai, Wuest, Thomas, and Landau, David P. Thu . "Effect of surface attractive strength on structural transitions of a confined HP lattice protein". United States. doi:.
@article{osti_1223647,
title = {Effect of surface attractive strength on structural transitions of a confined HP lattice protein},
author = {Pattanasiri, Busara and Li, Ying Wai and Wuest, Thomas and Landau, David P},
abstractNote = {We investigate the influence of surface attractive strength on structural transitions of a hydrophobic-polar (HP) lattice protein confined in a slit formed by two parallel, attractive walls. We apply Wang-Landau sampling together with efficient Monte Carlo updates to estimate the density of states of the system. The conformational transitions, namely, the debridging process and hydrophobic core formation, can be identified by analyzing the specific heat together with several structural observables, such as the numbers of surface contacts, the number of hydrophobic pairs, and radii of gyration in different directions. As temperature decreases, we find that the occurrence of the debridging process is conditional depending on the surface attractive strength. This, in turn, affects the nature of the hydrophobic core formation that takes place at a lower temperature. We illustrate these observations with the aid of a HP protein chain with 48 monomers.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}

Conference:
Other availability
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