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

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:
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
Research Org:
Oak Ridge National Laboratory (ORNL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English