A model is proposed in which the interaction of a macromolecule (MM) with single-layer graphene (SLG) carried out by dangling interfacial molecular bonds. To estimate energy MM-SLG stitching, or adsorption (the index i numbers broken bonds), simple theoretical scheme, permitting to obtain analytical results, was used. The adhesion defined as sum terms E ads _iN , where N concentration i-type ob...

A new two-step algorithm is developed for reconstructing the three-dimensional diffraction intensity of a globular biological macromolecule from many experimentally measured quantum-noise-limited two-dimensional X-ray laser diffraction patterns, each for an unknown orientation. The first step is classification of the two-dimensional patterns into groups according to the similarity of direction ...

The NIST/NASA/CARB Biological Macromolecule studies requires not only finding suitable chemical agents Crystallization Database (BMCD) contains crystal data that induce and sustain crystal growth but also that those and crystallization conditions for biological parameters such as protein concentration, ionic strength, macromolecules abstracted from the literature. Each temperature, pH, etc., be...

A new computational method for deducing quantitative structure-activity relationships (QSARs) using structural data from ligand-macromolecule complexes is presented. First, the ligand-macromolecule interaction energy is computed for a set of ligands using molecular mechanics calculations. Then, by selecting and scaling components of the ligand-macromolecule interaction energy that show good pre...

We model a macromolecule as an infinitely long Gaussian semi-flexible polymer chain and the conformations of were realized in nano cube using cubic lattice. A modified version recursion relations is used to calculate grand canonical partition function investigate distinct thermo-dynamical properties aggregate than corresponding bulk behaviour macromolecule. Our analytical estimates on thermodyn...

In nature, a sapling can grow into a big tree under irradiation of sunlight. In chemistry, a similar concept that a small molecule only exposing to sunlight grows into a hyperbranched macromolecule has not been realized by now. The achievement of the concept will be fascinating and valuable for polymer synthesis wherein sunlight is inexpensive, abundant, renewable, and nonpolluting. Herein, we ...