Synthetic supramolecular zipper complexes have been used to quantify substituent effects
on the free energies of aromatic stacking interactions. The conformational properties of the …

An integrated molecular graphics and computational chemistry framework is described which
has been designed primarily to handle small molecules of up to 300 atoms. The system …

Collagens are integral structural proteins in animal tissues and play key functional roles in
cellular modulation. We sought to discover collagen model peptides (CMPs) that would form …

We have designed, synthesized, and characterized a short (32-mer; 8-nm), single-stranded,
collagen-related peptide (CRP), 1a, which forms triple-helical building blocks that self-…

FieldScreen, a ligand-based Virtual Screening (VS) method, is described. Its use of 3D
molecular fields makes it particularly suitable for scaffold hopping, and we have rigorously …

Extended electron distributions (XEDs) have been added to the molecular mechanics
Coulombic term and applied to a selection of intermolecular interactions. The results from this …

A synthetic supramolecular complex has been adapted to quantify cation–π interactions in
chloroform by using chemical double-mutant cycles. The interaction of a pyridinium cation …

[24] Leading references on the contributions of hydrogen bonds to the stability of folded
peptides and proteins: a) BA Shirley, P. Stanssens, U. Hahn, CN Pace, Biochemistry 1992, 31, …

The chemical double mutant cycle approach has been used to investigate substituent
effects on intermolecular interactions between aromatic rings and pentafluorophenyl π‐systems. …

Reversible zinc-pyridine coordination and hydrogen-bonding interactions have been used
to assemble a [2] rotaxane from three components. Cooperativity in the macrocyclization …