Nano Science and Technology Institute
Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Chapter 2: Sequence and Biological Structure

Stochastic Optimization Methods for Biomolecular Structure Prediction

Authors:T. Herges and W. Wenzel
Affilation:Institute for Nanotechnology - Karlsruhe, DE
Pages:24 - 27
Keywords:protein structure prediction, protein folding, stochastic optimization
Abstract:Protein structure prediction (PSP) remains one of the main outstanding challenges of theoretical biophysical chemistry. Its goal is to predict the fully three-dimensional tertiary structure of the protein on the basis of its amino acid sequence alone. Here we report on the development of a specific biomolecular forcefield with an implicit solvent model and novel simulation methods that enhance the simulation speed by several orders of magnitude. We report on the progress of two folding studies for the 36 amino-acid avian pancreatic polypeptide (1PPT) and the 42 amino-acid headgroup of the HIV-1 accessory protein (1F41).
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