Molecular dynamics simulations of a keratin/peptide complex have been conducted to predict the binding affinity of four different peptides toward human hair. Free energy calculations on the peptides' interaction with the keratin model demonstrated that electrostatic interactions are believed to be the main driving force stabilizing the complex. The molecular mechanics-Poisson-Boltzmann surface ...

La conservación del medio ambiente ha llevado a investigar algunos polisacáridos con el objetivo de obtener bioplásticos que puedan ser dosificados otros polímeros y tener mejores propiedades. En esta investigación, se realizó un estudio termo mecánico dosificaciones entre ácido poliláctico obtenido almidón otro polímero tipo poliéster alifático denominado polibutileno socianato adipato. Se rea...

Valproic Acid (VPA) is a widely used drug, particularly in neuropsychiatric disorders, while showing promise other types of diseases such as cancer. VPA metabolism via cytochrome P450 (CYP) pathway responsible from only ~10% the total drug dose. However, due to high risk severe adverse reactions liver and pancreas, interaction with CYP2C9 remains be delineated chiefly mutants. Hence, here we im...