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De novo simulations of the folding thermodynamics of the GCN4 leucine zipper
(Georgia Institute of Technology, 1999-07)
Entropy Sampling Monte Carlo (ESMC) simulations were carried out to study the thermodynamics of the folding transition in the GCN4 leucine zipper (GCN4-lz) in the context of a reduced model. Using the calculated partition ...
Dynamics and Thermodynamics of β-Hairpin Assembly: Insights from Various Simulation Techniques
(Georgia Institute of Technology, 1999-12)
Small peptides that might have some features of globular proteins can provide important insights into the protein folding problem. Two simulation methods, Monte Carlo Dynamics (MCD), based on the Metropolis sampling scheme, ...