INVESTIGADORES
DIAZ Monica Fatima
congresos y reuniones científicas
Título:
About using new descriptors in cheminformatics: Application for predicting the glass transition temperature of high molecular weight polymers
Autor/es:
DAMIAN PALOMBA; GUSTAVO E. VAZQUEZ; MONICA F. DIAZ
Lugar:
Cordoba
Reunión:
Congreso; 2º CONGRESO ARGENTINO DE BIOINFORMÁTICA Y BIOLOGÍA COMPUTACIONAL 2011; 2011
Institución organizadora:
A2B2C, Asociacion Argentina de Bioinformatica y Biologia computacional
Resumen:
A parameter of particular interest in synthetic polymer manufacturing is the glass transition temperature (Tg), which describes the temperature at which amorphous polymers undergo a transition from a rubbery, viscous amorphous solid, to a brittle, glassy amorphous solid. Tg is a function of chain flexibility. Molecular descriptors calculated by traditional software packages (Dragon, etc.) do not distinguish neither the side chain (branching) nor the backbone chain of the molecule, whose characteristics are closely related to Tg. New descriptors were generated from molecular properties associated with these polymer fragments. From these new descriptors and others widely used, by means of a feature selection technique, models that predict Tg were obtained.
