CompASM: an Amber-VMD alanine scanning mutagenesis plug-in

• Tipo: Artigo em Revista Científica Internacional
• Data: 2012

Autores

Joao V Ribeiro (Autor) Outra; Nuno M F S A Cerqueira (Autor) FCUP; Irina S Moreira (Autor) Outra; Pedro A Fernandes (Autor) FCUP; Maria Joao Ramos (Autor) FCUP

Revista

Título: Theoretical Chemistry Accounts

Vol. 131 Nº 3

Páginas: 1-7

ISSN: 1432-881X

Editora: Springer Nature

Indexação

ISI Web of Knowledge - 11 Citações

Scopus - 13 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-002-4Y5

DOI: 10.1007/s00214-012-1271-2

Abstract (EN): Alanine scanning mutagenesis (ASM) of protein-protein interfacial residues is a popular means to understand the structural and energetic characteristics of hot spots in protein complexes. In this work, we present a computational approach that allows performing such type of analysis based on the molecular mechanics/Poisson-Boltzmann surface area method. This computational approach has been used largely in the past and has proven to give reliable results in a wide range of complexes. However, the sequential preparation and manual submission of dozens of files has been often a major obstacle in using it. To overcome these limitations and turn this approach user-friendly, we have designed the plug-in CompASM (computational alanine scanning mutagenesis). This software has an easy-to-use graphical interface to prepare the input files, run the calculations, and analyze the final results. CompASM was built in TCL/TK programming language to be included in VMD as a plug-in. The CompASM package is distributed as an independent platform, with script code under the GNU Public License from http://compbiochem.org/Software/compasm/Home.html.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7