ESPSim: A JAVA Application for Calculating Electrostatic Potential Map Similarity Scores
Gregory Martyn, Christopher M. Frenz
TL;DR
ESPSim is an open-source Java tool designed to compare protein electrostatic potential maps, revealing conserved electrostatic states among lysozyme proteins and aiding in structural bioinformatics analyses.
Contribution
The paper introduces ESPSim, a novel Java application for calculating electrostatic similarity scores between protein maps, facilitating structural comparisons.
Findings
High electrostatic similarity among lysozyme proteins
Electrostatic states are conserved within lysozyme proteins
ESPSim is freely available for research use
Abstract
ESPSim is an open source JAVA program that enables the comparisons of protein electrostatic potential maps via the computation of an electrostatic similarity measure. This program has been utilized to demonstrate a high degree of electrostatic similarity among the potential maps of lysozyme proteins, suggesting that protein electrostatic states are conserved within lysozyme proteins. ESPSim is freely available under the AGPL License from http://www.bioinformatics.org/project/?group_id=830
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Taxonomy
TopicsProtein Structure and Dynamics · Machine Learning in Bioinformatics · Computational Drug Discovery Methods