Grid-based solvers of the Poisson-Boltzmann, PB, equation are routinely used to estimate electrostatic binding, ΔΔGel, and solvation, ΔGel, free energies. The accuracies of such estimates are subject to grid discretization errors from the finite difference approximation to the PB equation. Here, we show that the grid discretization errors in ΔΔGel are more significant than those in ΔGel, and ca...

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...

ND1 subunit possesses the majority of inhibitor binding domain human mitochondrial respiratory complex I. This is an attractive target for search new inhibitors that seek dysfunction. It known, from in vitro experiments, some metabolites Annona muricata called acetogenins have important biological activities, such as anticancer, antiparasitic, and insecticide. Previous studies propose inhibitor...

OBJECTIVE The aims of this study were to evaluate the relationship between the detachment force and bonding resin surface are and to determine the resin bonding surface area that would provide adequate bonding strength with minimum resin volume. METHODS One hundred and sixty human premolars were randomly divided into 4 groups of 40 teeth each. The diameter of the resin surface area in each gr...

Detailed knowledge of how molecules recognize interaction partners and of the conformational preferences of biomacromolecules is pivotal for understanding biochemical processes. Such knowledge also provides the foundation for the design of novel molecules, as undertaken in pharmaceutical research. Computer-based free energy calculations enable a detailed investigation of the energetic factors t...

PHD fingers represent one of the largest families of epigenetic readers capable of decoding post-translationally modified or unmodified histone H3 tails. Because of their direct involvement in human pathologies they are increasingly considered as a potential therapeutic target. Several PHD/histone-peptide structures have been determined, however relatively little information is available on the...