The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Abstract Pullulanases (EC 3.2. 1.41) are well-known starch-debranching enzymes widely
used to hydrolyze α-1, 6-glucosidic linkages in starch, pullulan, amylopectin, and other …

Polyphenols are the class of naturally synthesized compounds in the secondary metabolism
of plants, which are widely distributed in fruits and vegetables. Their potential health …

The study of energy landscapes has led to a good understanding of how and why proteins
and nucleic acids adopt their native structure. Through evolution, sequences have adapted …

The horizon of drug discovery is currently expanding to target and modulate protein–protein
interactions (PPIs) in globular proteins and intrinsically disordered proteins that are involved …

Poisson–Boltzmann equation (PBE) based continuum electrostatics models have been
widely used in modeling electrostatic interactions in biochemical processes, particularly in …

Oligomeric amyloid β (A β) is currently considered the most neurotoxic form of the A β
peptide implicated in Alzheimer's disease (AD). The molecular structures of the oligomers …

We report results of molecular dynamic (MD) simulations on N-terminus mutants of the
copper-bound, amyloid-β (Aβ) peptide. Eight structures of Aβ were modelled, including …

Alzheimer's disease (AD) is the most common cause of cognitive impairment. It is
characterized by the presence of plaques in the brain consisting of protein fragments called …

The growing cost of new drugs has become a concern for the biopharmaceutical industry,
which depends on innovation to sustain itself. As a result, computational methods have been …