{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "\n", "*This notebook contains material from [PyRosetta](https://RosettaCommons.github.io/PyRosetta.notebooks);\n", "content is available [on Github](https://github.com/RosettaCommons/PyRosetta.notebooks.git).*" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "\n", "< [Energies and the PyMOL Mover](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/03.03-Energies-and-the-PyMOLMover.ipynb) | [Contents](toc.ipynb) | [Index](index.ipynb) | [Basic Folding Algorithm](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/04.01-Basic-Folding-Algorithm.ipynb) >

\"Open" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Introduction to Folding" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Any folding algorithm requires…\n", "\n", "\n", "- …a search strategy, an algorithm to generate many candidate structures (or decoys) and…\n", "\n", "\n", "- …a scoring function to discriminate near-native structures from all the others.\n", "\n", "\n", "In this workshop you will write your own Monte Carlo protein folding algorithm from scratch, and we will explore a couple of the tricks used by Simons et al. (1997, 1999) to speed up the folding search.\n", "\n", "\n", "## Suggested Readings\n", "1. K. T. Simons et al., “Assembly of Protein Structures from Fragments,” *J. Mol. Biol.*\n", "268, 209-225 (1997).\n", "2. K. T. Simons et al., “Improved recognition of protein structures,” *Proteins* 34, 82-95\n", "(1999).\n", "3. Chapter 4 (Monte Carlo methods) of M. P. Allen & D. J. Tildesley, *Computer\n", "Simulation of Liquids*, Oxford University Press, 1989." ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] }, { "cell_type": "markdown", "metadata": {}, "source": [ "**Chapter contributors:**\n", "\n", "- Kathy Le (Johns Hopkins University); this chapter was adapted from the [PyRosetta book](https://www.amazon.com/PyRosetta-Interactive-Platform-Structure-Prediction-ebook/dp/B01N21DRY8) (J. J. Gray, S. Chaudhury, S. Lyskov, J. Labonte)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "\n", "< [Energies and the PyMOL Mover](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/03.03-Energies-and-the-PyMOLMover.ipynb) | [Contents](toc.ipynb) | [Index](index.ipynb) | [Basic Folding Algorithm](http://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/04.01-Basic-Folding-Algorithm.ipynb) >

\"Open" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.6.0" }, "toc": { "base_numbering": 1, "nav_menu": {}, "number_sections": true, "sideBar": true, "skip_h1_title": false, "title_cell": "Table of Contents", "title_sidebar": "Contents", "toc_cell": false, "toc_position": {}, "toc_section_display": true, "toc_window_display": false } }, "nbformat": 4, "nbformat_minor": 2 }