Thermodynamics and kinetics of folding of a small peptide

2001/07/15 by Ulrich H. E. Hansmann, Jose N. Onuchic · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Protein Structure and Dynamics #Supramolecular Self-Assembly in Materials #cond-mat #q-bio

paper · pdf · doi:10.1063/1.1379757

published as J. Chem. Phys. 115 (2001) 1601

openalex publication_date 2001/07/15 · arxiv created 2001/08/24 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01

Abstract

We study the thermodynamics and kinetics of folding for a small peptide. Our data rely on Monte Carlo simulations where the interactions among all atoms are taken into account. Monte Carlo kinetics is used to study folding of the peptide at suitable temperatures. The results of these canonical simulations are compared with that of a generalized-ensemble simulation. Our work demonstrates that concepts of folding which were developed in the past for minimalist models hold also for this peptide when simulated with an all-atom force field.

Citations

• The double cubic lattice method: Efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies
• THEORY OF PROTEIN FOLDING: The Energy Landscape Perspective
• Funnels, pathways, and the energy landscape of protein folding: A synthesis

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