Membrane proteins mediate processes that are fundamental for the flourishing of biological
cells. Membrane-embedded transporters move ions and larger solutes across membranes; …

Allosteric drugs have the potential to revolutionize biomedicine due to their enhanced
selectivity and protection against overdosage. However, we need to better understand allosteric …

Amyloid fibrils and peptide oligomers play central roles in the pathology of Alzheimer's disease,
type 2 diabetes, Parkinson's disease, Huntington's disease, and prion-related disease. …

Fibrillar aggregates of misfolded amyloid proteins are involved in a variety of diseases such
as Alzheimer disease (AD), type 2 diabetes, Parkinson, Huntington and prion-related …

The molecular pathogenesis of Alzheimer’s disease (AD) is complex and sparsely understood.
The relationship between AD’s amyloid β (Aβ) peptides and neuronal membranes is …

SAMHD1 is a deoxynucleoside triphosphate triphosphohydrolase (dNTPase) that depletes
cellular dNTPs in noncycling cells to promote genome stability and to inhibit retroviral and …

One of the central aspects of biomolecular recognition is the hydrophobic effect, which is
experimentally evaluated by measuring the distribution coefficients of compounds between …

The computation of distribution coefficients between polar and apolar phases requires both
an accurate characterization of transfer free energies between phases and proper …

We calculate the absolute binding free energies of tetra-methylated octa-acids host–guest
systems as a part of the SAMPL6 blind challenge (receipt ID vq30p). We employed two …

This study reports the results of binding free energy calculations for CB[8] host–guest
systems in the SAMPL6 blind challenge (receipt ID 3z83m). Force-field parameters were …