BindingDB collects measured binding affinities of proteins and small molecules that bind via noncovalent interactions, in order to help scientists design new medications. This document provides background information on protein-small molecule binding, drug design, and the measurement of binding affinities. Subsequent documents will discuss the data that BindingDB collects and how BindingDB may ...

A family of nanoscale-sized supramolecular cage compounds with a polyhedral framework is prepared by self-assembly from tritopic building blocks and rectangular corner units via noncovalent coordination interactions. These highly symmetrical cage compounds are described as face-directed, self-assembled truncated tetrahedra with T(d) symmetry.

We report here the synthesis of a novel electroactive polyolefin and demonstrate through a combination of SEC-MALS and DLS how this type of functional polymer can be folded in a controlled fashion from an expanded coil to a tightly wound globule using sequentially activated noncovalent and covalent intra-chain interactions.

All biochemical reactions involve recognition, binding and the formation of noncovalent complexes. Since the characterization of binding events is central to understanding any physiological process at the molecular level, biochemical and biomedical research requires methodologies for precisely analyzing binding reactions. Isothermal titration calorimetry (ITC) is rapidly becoming the method of ...

We report a new local exchange-correlation energy functional that has significantly improved across-the-board performance, including main-group and transition metal chemistry and solid-state physics, especially atomization energies, ionization potentials, barrier heights, noncovalent interactions, isomerization energies of large moleucles, and solid-state lattice constants and cohesive energies.

BindingDB collects measured binding affinities of proteins and small molecules that bind via noncovalent interactions, in order to help scientists design new medications. This document provides background information on protein-small molecule binding, drug design, and the measurement of binding affinities. Subsequent documents will discuss the data that BindingDB collects and how BindingDB may ...

To probe noncovalent interactions within the collagen triple helix, backbone amides were replaced with a thioamide isostere. This subtle substitution is the first in the collagen backbone that does not compromise thermostability. A triple helix with a thioamide as a hydrogen bond donor was found to be more stable than triple helices assembled from isomeric thiopeptides.

We present two new hybrid meta exchangecorrelation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a highnonlocality functional with double the amount of nonlocal exchange (2X), and it is parametrized only for nonmetals.The functionals, alongwith the previously publishedM06-L local functional...

The intramolecular interactions responsible for the planarity observed in poly(3,4-ethylenedioxythiophene) and small 3,4-ethylenedioxythiophene-containing oligomers have been investigated using quantum mechanical methods. Specifically, the relative influence of electron-donating effects, pi-conjugation, and geometric restrictions induced by the cyclic substituent and attractive S...O intramolec...

Information storage in chemical and biological systems involves recognition processes occurring at the molecular and macromolecular level. The implementation of a “code” can consist of multiple noncovalent interactions, which include hydrogen bonds, π-stacking, hydrophobic interactions, and appropriate molecular and supramolecular architectures. With the double-helical DNA structure stabilized ...