Relative Strength of Noncovalent Interactions and Covalent Backbone Bonds in Gaseous RNA–Peptide Complexes

Covalent and noncovalent interactions mediate metabotropic glutamate receptor mGlu5 dimerization.

Some, perhaps all, G protein-coupled receptors form homo- or heterodimers. We have shown that metabotropic glutamate receptors are covalent dimers, held together by one or more disulfide bonds near the N terminus. Here we report how mutating cysteines in this region affect dimerization and function. Covalent dimerization is preserved when cysteines 57, 93, or 99 are mutated but lost with replac...

Energy decomposition analysis of covalent bonds and intermolecular interactions.

An energy decomposition analysis method is implemented for the analysis of both covalent bonds and intermolecular interactions on the basis of single-determinant Hartree-Fock (HF) (restricted closed shell HF, restricted open shell HF, and unrestricted open shell HF) wavefunctions and their density functional theory analogs. For HF methods, the total interaction energy from a supermolecule calcu...

Interactions in Biological Systems: Are They Trifurcated H-Bonds or Noncovalent Carbon Bonds?

In this manuscript, we combine high-level ab initio calculations on some model systems (XCH3 σ-hole/H-bond donors) and a Protein Data Bank (PDB) survey to distinguish between trifurcated H-bonds and noncovalent carbon bonds in XCH3 ̈ ̈ ̈O complexes (X = any atom or group). Recently, it has been demonstrated both experimentally and theoretically the importance of noncovalent carbon bonds in the s...

Covalent Bonds

Noncovalent Interaction Energies in Covalent Complexes: TEM-1 -Lactamase and -Lactams

The class A -lactamase TEM-1 is a key bacterial resistance enzyme against -lactam antibiotics, but little is known about the energetic bases for complementarity between TEM-1 and its inhibitors. Most inhibitors form a covalent adduct with the catalytic Ser70, making the measurement of equilibrium constants, and hence interaction energies, technically difficult. This study evaluates noncovalent ...