molecular structure, isomerism, conformational stability and intramolecular hydrogen bonding (ihb) of cis-enol forms of 1-(n-pyridyl)butane-1,3-diones (npbd) (n = 2, 3, or 4) have been investigated by means of density functional theory (dft) calculations. energy differences for all possible npbd cis-enol forms of isomers with respect to the most stable form of the corresponding isomer have been...

ni6(n2h4)6(so4)4(oh)2(h2o)8](so4)(h2o)10 complex was prepared according to literature report. the reaction between aforementioned complex via sodium alkoxides as a reactants, were carried out in the solid state. the [ni6(n2h4)6(so4)4(oh)2(h2o)8](so4)(h2o)10 undergoes an intramolecular two electrons oxidation-reduction reaction at room temperature and metallic nickel nanoparticles (ni1-ni5) was ...

ni6(n2h4)6(so4)4(oh)2(h2o)8](so4)(h2o)10 complex was prepared according to literature report. the reaction between aforementioned complex via sodium alkoxides as a reactants, were carried out in the solid state. the [ni6(n2h4)6(so4)4(oh)2(h2o)8](so4)(h2o)10 undergoes an intramolecular two electrons oxidation-reduction reaction at room temperature and metallic nickel nanoparticles (ni1-ni5) was ...

Disulfide bonds are ubiquitous in proteins. According to a recent survey, there are 97 741 disulfide bonds in 121 779 protein structures available in the Protein Data Bank (PDB).1 Native2,3 as well as engineered4-6 disulfide bonds have been shown to control the stability and function of proteins. The redox state of protein disulfide bonds in vivo, governing protein stability and function, depen...

Cells govern tissue shape by exerting highly regulated forces at sites of matrix adhesion. As the major force-bearing adhesion-receptor protein, integrins have a central role in how cells sense and respond to the mechanics of their surroundings. Recent studies have shown that a key aspect of mechanotransduction is the cycle by which integrins bind to the matrix at the leading cell edge, attach ...

The Cambridge Structural Database (CSD) offers an excellent data source to study small molecule conformations and molecular interactions. We have analyzed 130 small molecules from the CSD containing an intramolecular sulfur-oxygen distance less than the sum of their van der Waals (vdW) radii. Close S···O distances are observed in several important medicinal chemistry motifs (e.g. a carbonyl oxy...

examples of inter- and intramolecular direct co-functioning of lectins and enzymes are summarized. the data indicate importance of lectin-enzyme relationships in molecular and clinical microbiology and medical biotechnology. lectin-enzyme relationships have extended prospects in medicine and biotechnology.

We compare the conformational distributions of Ace-Ala-Nme and Ace-Gly-Nme sampled in long simulations with several molecular mechanics (MM) force fields and with a fast combined quantum mechanics/molecular mechanics (QM/MM) force field, in which the solute's intramolecular energy and forces are calculated with the self-consistent charge density functional tight binding method (SCCDFTB), and th...