Versatile approach to access the low temperature thermodynamics of lattice polymers and proteins.
We show that Wang-Landau sampling, combined with suitable Monte Carlo trial moves, provides a powerful method for both the ground state search and the determination of the density of states for the hydrophobic-polar (HP) protein model and the interacting self-avoiding walk (ISAW) model for homopolymers. We obtain accurate estimates of thermodynamic quantities for HP sequences with >100 monomers and for ISAWs up to >500 monomers. Our procedure possesses an intrinsic simplicity and overcomes the limitations inherent in more tailored approaches making it interesting for a broad range of protein and polymer models.
Wüst
Thomas
T
Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602, USA. twuest@physast.uga.edu
Landau
David P
DP
D057927:Hydrophobic and Hydrophilic Interactions; D011108:Polymers / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*; D013696:Temperature
D011108:Polymers; D011506:Proteins