in the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...

Finding a set of molecules, which closely resemble a given lead molecule, from a database containing potentially billions of chemical structures is an important but daunting problem. Similar molecular shapes are particularly important, given that in biology small organic molecules frequently act by binding into a defined and complex site on a macromolecule. Here, we present a new method for mol...

The adsorption of long flexible macromolecules by polymer brush-coated surfaces is studied by molecular dynamics simulations and by calculations using density functional and self-consistent field theories. The case of repulsive interactions between the substrate surface and the monomers of both the brush polymers and the extra chains that can get absorbed into the brush is considered. Under goo...

Moves are afoot to illuminate particles in flight with powerful X-ray bursts, to determine the structure of single molecules, viruses and nanoparticles. This would circumvent important limitations of current techniques, including the need to condense molecules into pure crystals. Proposals to reconstruct the molecular structure from diffraction ‘snapshots’ of unknown orientation, however, requi...

A sea change underway in determination of atomic-level structures of macromolecules and complexes is addressed in three reviews on X-ray crystallography and electron microscopy. In crystallography, new, highspeed, low-noise detectors have revolutionized data collection practice. This is combined with new statistical methods to evaluate data and determine diffraction limits and new methods for p...

The previously proposed model of dengling bonds an organic macromolecule (MM) adsorbed on ideal single-layer graphene (SLG) is generalized to the presence structural defects in SLG: inclusions two-layer or amorphous graphene. Analytical estimates charge transition between MM and substrate adhesion energy are obtained. Keywords: with dangling bonds, single- bilayer graphene,