BINDing molecules

Geometry optimization, Binding of molecules

Disordered binding of small molecules to Aβ12-28 DISORDERED BINDING OF SMALL MOLECULES TO Aβ12-28

Background: Inhibition of pathogenic protein aggregation by small molecules is poorly understood. Results: Aggregation inhibitors alter the free energy landscape of a relevant fragment of Alzheimer's amyloid-β protein in subtle but complex fashion. Conclusion: Intrinsic disorder of disease proteins persists at the level of binding small molecules. Significance: Hallmark characteristics and effi...

Dipole enhancement of positron binding to molecules.

Measurements of positron-molecule binding energies are made for molecules with large permanent dipole moments (>2.7  D), by studying vibrational-Feshbach-mediated annihilation resonances as a function of incident positron energy. The binding energies are relatively large (e.g., ≥90  meV) as compared to those for similar sized molecules studied previously and analogous weakly bound electron-mole...

Design of sequence-specific DNA-binding molecules.

Base sequence information can be stored in the local structure of right-handed double-helical DNA (B-DNA). The question arises as to whether a set of rules for the three-dimensional readout of the B-DNA helix can be developed. This would allow the design of synthetic molecules that bind DNA of any specific sequence and site size. There are four stages of development for each new synthetic seque...

Indigo-binding Domains in Cellulase Molecules

Study of cellulase adsorption on indigo particles and insoluble cellulose, as well as experiments on indigo interaction with immobilized amino acids together with theoretical analysis of three-dimensional structures of enzyme molecules, provided an evidence that certain cellulases, which have hydrophobic domains (clusters of closely located aromatic and non-polar residues) on their surface, may...