NEW METHODS FOR THE ANALYSIS OF THE PROTEIN SOLVENT INTERFACE

Authors
GOODFELLOW JM PITT WR SMART OS WILLIAMS MA
Citation
Jm. Goodfellow et al., NEW METHODS FOR THE ANALYSIS OF THE PROTEIN SOLVENT INTERFACE, Computer physics communications, 91(1-3), 1995, pp. 321-329
Citations number
27
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
91
Issue
1-3
Year of publication
1995
Pages
321 - 329
Database
ISI
SICI code
0010-4655(1995)91:1-3<321:NMFTAO>2.0.ZU;2-W
Abstract
The protein-solvent interface is complex and may include solvent chann els and cavities as well as the normal surface water molecules. We des cribe several algorithms for investigating the intra- and inter-molecu lar interactions of proteins in general but with the aim of developing methods to accurately and definitively characterise the interactions of water and other small ligands with proteins. Specifically, we prese nt the methods which underlie three programs (AQUARIUS2, HOLE and PRO_ ACT) which can be used to to look at different aspects of these intera ctions.