We have developed the crystal-field approach with strong electron correlations, extended to the Quantum Atomistic Solid-State theory (QUASST), as a physically relevant theoretical model for the description of electronic and magnetic properties of 3d-atom compounds. Its applicability has been illustrated for LaCoO3, FeBr2 and Na2V3O7. According to the QUASST theory in compounds containing open 3...

We have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming Lennard-Jones interatomic pair potential. Calculations are performed by DAP parallel computer. The results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. It is shown that all the main features of the bulk phase transitions are e...

In nanoscience, two main ambitions are the control of the structure of an extended system up to the last atom, and to establish the relationship between the assembled structure and its properties. In the field of colloidal nanocrystals, these ambitions emerge on two scales: (i) the atomic scale, in controlling the crystal structure and understanding the ensuing properties (ii) the nanocrystal s...

Characterizing the inherent flexibility of a protein provides an important link between structure and function. In this article, we examine some of the methods used to determine protein flexibility, and address several unanswered questions relating to them. We perform 4 ns simulations of bovine pancreatic trypsin inhibitor !BPTI" in solution and in a crystal. For comparison, we also calculate a...

The crystal structure of the high-pressure polymorph meyerhofferite, ideally Ca 2 B 6 O (OH) 10 ·2(H O), has been determined by means single-crystal synchrotron X-ray diffraction data. Meyerhofferite undergoes a first-order isosymmetric phase transition to meyerhofferite-II, bracketed between 3.15 and 3.75 GPa, with large volume discontinuity. is marked an increase in coordination number boron ...

The hyperthermophilic glycoside hydrolase family endocellulase 12 from the archaeon Pyrococcus furiosus (EGPf; Gene ID PF0854; EC 3.2.1.4) catalyzes the hydrolytic cleavage of the β-1,4-glucosidic linkage in β-glucan in lignocellulose biomass. A crystal of EGPf was previously prepared at pH 9.0 and its structure was determined at an atomic resolution of 1.07 Å. This article reports the crystall...

A review. Diffraction methods are a powerful tool to investigate the crystal structure of organic compounds in general and their hydrates in particular. The laboratory standard technique of single crystal X-ray diffraction gives information about the molecular conformation, packing and hydrogen bonding in the crystal structure, while powder X-ray diffraction on bulk material can trace hydration...

The atomic coordinates are given for yeast phenylalanine transfer RNA in the orthorhombic crystal form. The structure has been refined by fitting to successively improved electron density maps at 2.7 8 resolution. The model fitting has been accomplished by using an interactive computer graphics system to minimize the errors inherent in manual model building and coordinate measurements, using an...

the electronic and magnetic properties of the hypothetical compounds of mc (m=al, ga and in) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. in order to find the most stable phase of mc (m=al, ga and in), we study them in zinc-blende (zb), rocksalt (rs), wurtzite and nias crystal structures. w...

Succinyl-Gln-Val-Val-Ala-Ala-p-nitroanilide corresponding to a common sequence of endogenous thiol protease inhibitors is a noncompetitive reversible inhibitor of papain. In order to elucidate the binding mode of the inhibitor at the atomic level, its complex with papain was crystallized at ca. pH 7.0 using the hanging drop method, and the crystal structure was analyzed at 1.7-A resolution. The...