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A hierarchical approach to the prediction of the quaternary structure of GCN4 and its mutants
(Georgia Institute of Technology, 1996)
A hierarchical approach to protein folding is employed to examine the folding pathway and predict the quaternary structure of the GCN4 leucine zipper. Structures comparable in quality to experiment have been predicted. In ...
Computer simulations of de novo designed helical proteins
(Georgia Institute of Technology, 1998-07)
In the context of reduced protein models, Monte Carlo simulations of three de novo designed helical proteins (four-member helical bundle) were performed. At low temperatures, for all proteins under consideration, protein-like ...
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, ...