Please login first

Solvent Accessible Surface Area Hot-Spot Detection Method
Cristian R Munteanu * 1 , António C. Pimenta 2 , Carlos Fernandez-Lozano 1 , André Melo 3 , Maria Natália Cordeiro 3 , Irina S. Moreira * 2
1  Information and Communication Technologies Department, Computer Science Faculty, University of A Coruna, Campus de Elviña s/n, 15071, A Coruña, Spain
2  CNC - Center for Neuroscience and Cell Biology; Rua Larga, FMUC, Polo I, 1ºandar, Universidade de Coimbra, 3004-517; Coimbra, Portugal
3  REQUIMTE/Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto, Portugal

10.3390/MOL2NET-1-F012
Abstract:

The natural tendency of proteins to bind to each other, as well as to many different molecules, forming stable and specific complexes is fundamental to all biological processes. The structural and functional description of protein-protein and protein-ligand complexes and their comprehension is a key concept, not only to increase the scientific knowledge in basic terms but also for the application to the biomedical and pharmaceutical industry. In this work we have look for more accurate ways of predicting the crucial residues for complex binding (Hot-spots) that can be used to model protein structure, dynamics and function. We developed an algorithm based in innovative series of descriptors, which have not been used in hot-spot determination and that can be applied to both protein-protein and protein-nucleic acid interfaces HS detection. A web-server for public use of the new methodological approaches was built and can be accessed at  http://bio-aims.udc.es/MolStructPred.php

Keywords: Hot-spots; conservation; solvent accessible surface area; machine-learning, protein-protein interfaces; protein-nucleic acid interfaces
Top