Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability 英文参考文献.docVIP
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Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability 英文参考文献
Molecules 2004, 9, 1124–1147
molecules
ISSN 1420-3049
Protein Quadratic Indices of the “Macromolecular
Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1.
Prediction of Arc Repressor Alanine-mutant’s Stability
Yovani Marrero Ponce
Armas
1,2*
, Ricardo Medina Marrero , Eduardo A. Castro , Ronal Ramos de
3 4
2
, Humberto González Díaz , Vicente Romero Zaldivar and Francisco Torrens
2
5
6
1
2
3
Department of Pharmacy, Faculty of Chemical-Pharmacy, Central University of Las Villas, Santa
Clara, 54830, Villa Clara, Cuba.
Department of Drug Design, Chemical Bioactive Center, Central University of Las Villas, Santa
Clara, 54830, Villa Clara, Cuba.
Department of Microbiology, Chemical Bioactive Center, Central University of Las Villas, Santa
Clara, 54830, Villa Clara, Cuba.
4
5
6
INIFTA, División Química Teórica, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentina.
Faculty of Informatics, University of Cienfuegos, Cienfuegos, Cuba.
Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100
Burjassot (València), Spain.
* Author to whom correspondence should be addressed. Fax: (+53)-42-281130/281455; Telephone:
(+53)-42-281192/281473; E-mail: yovanimp@.cu or ymarrero77@yahoo.es
Received: 2 June 2004; in revised form 12 December 2004 / Accepted: 13 December 2004 /
Published: 31 December 2004
Abstract: This report describes a new set of macromolecular descriptors of relevance to
protein QSAR/QSPR studies, protein’s quadratic indices. These descriptors are calculated
from the macromolecular pseudograph’s α-carbon atom adjacency matrix. A study of the
protein stability effects for a complete set of alanine substitutions in Arc repressor
illustrates this approach. Quantitative Structure-Stability Relationship (QSSR) models
allow discriminating between near wild-type stability and reduced-stability A-mutants. A
linear discriminant functi
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