Electrostatics in proteins and protein-ligand complexes

Files in This Item:
File Description SizeFormat 
Manuscript_UCDopenaccess.pdfMain document933.3 kBAdobe PDFDownload
figure1_final.jpgFigure11.88 MBJPEGThumbnail
figure_2_final.bmpFigure23.34 MBBMPThumbnail
figure_3_final.jpgFigure3247.17 kBJPEGThumbnail
Title: Electrostatics in proteins and protein-ligand complexes
Authors: Kukić, Predrag
Nielsen, Jens Erik
Permanent link: http://hdl.handle.net/10197/2591
Date: Apr-2010
Abstract: Accurate computational methods for predicting the electrostatic energies are of major importance for our understanding of protein energetics in general, for computer-aided drug design and in the design of novel biocatalysts and protein therapeutics. Electrostatic energies are of particular importance in applications such as virtual screening, drug design and protein-protein docking due to the high charge densitiy of protein ligands and small-molecule drugs, and the frequent protonation state changes observed when drugs are binding to their protein targets. Therefore, the development of a reliable and fast algorithm for the evaluation of electrostatic free energies, as an important contributor to the overall protein energy function, has been the focus of many scientists for the last three decades. In this review we describe the current state of-the-art in modeling electrostatic effects in proteins and protein-ligand complexes. We focus mainly on the merits and drawbacks of the continuum methodology, and speculate on future directions in refining algorithms for calculating electrostatic energies in proteins using experimental data.
Funding Details: Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Type of material: Journal Article
Keywords: Protein electrostatics;Continuum model;Poisson-Boltzmann equation;GB model;NMR titration experiment;VSE spectroscopy
Subject LCSH: Proteins--Electric properties
Biomolecules--Computer simulation
DOI: 10.4155/fmc.10.6
Language: en
Status of Item: Peer reviewed
Appears in Collections:Biomolecular and Biomedical Science Research Collection

Show full item record

Citations 10

Last Week
Last month
checked on Jun 22, 2018

Google ScholarTM



This item is available under the Attribution-NonCommercial-NoDerivs 3.0 Ireland. No item may be reproduced for commercial purposes. For other possible restrictions on use please refer to the publisher's URL where this is made available, or to notes contained in the item itself. Other terms may apply.