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

Conference · Tue Sep 01 00:00:00 EDT 2015

DOI:https://doi.org/10.1088/1742-6596/640/1/012015· OSTI ID:1223647

Pattanasiri, Busara ^[1]; Li, Ying Wai  ^[2]; Wuest, Thomas ^[3]; Landau, David P. ^[1]

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1. University of Georgia, Athens
2. ORNL
3. ETH Zurich, Switzerland

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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1223647
• Resource Relation: Journal Volume: 640; Conference: XXVI IUPAP Conference on Computational Physics, CCP2014 - Boston, Massachusetts, United States of America - 8/11/2014 12:00:00 AM-8/14/2014 12:00:00 AM
• Country of Publication: United States
• Language: English