O'Reilly logo

GPU Gems 2: Programming Techniques for High-Performance Graphics and General-Purpose Computation by Randima Fernando, Matt Pharr

Stay ahead with the world's most comprehensive technology and business learning platform.

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, tutorials, and more.

Start Free Trial

No credit card required

Chapter 43. GPU Computing for Protein Structure Prediction

Paulius MicikeviciusArmstrong Atlantic State University

Introduction

Determining protein 3D structure is one of the greatest challenges in computational biology. Nuclear magnetic resonance (NMR) spectroscopy is the second most popular method (after X-ray crystallography) for structure prediction. Given a molecule, NMR experiments provide upper and lower bounds on the interatomic distances. If all distances are known exactly, Cartesian coordinates for each atom can be easily computed. However, only a fraction (often fewer than 10 percent) of all distance bounds are obtained by NMR experiments (unknown upper and lower bounds are set to the molecule’s diameter and the diameter of a hydrogen ...

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, interactive tutorials, and more.

Start Free Trial

No credit card required