Chitobiose was build in YASARA, forcefield parameters were assigned using the AutoSMILES approach [44], in a first step YASARA calculated semi-empirical AM1 Mulliken point charges that were corrected by assignment of AM1BCC atom types and improved AM1BCC charges by fragments of molecules with...
Using reverse Monte Carlo method enhanced by evolutionary algorithm, the 3D structure was extracted from the extended X-ray absorption fine structure (EXAFS) and interpreted in terms of the radial distribution functions (RDFs). Our findings show that both diffraction and XAS data are consistent, ...
Nickel orthoborate, Ni3(BO3)2, crystallizes in the orthorhombic system, space group Pnnm, with two formula units in a cell of dimensions a = 5.396 ± 0.001, b = 4.459 ± 0.001 and c = 8.297 ± 0.002 . The structure of Ni3(BO3)2 has been determined by three-dimensional Patterson syn...
Each Ni atom is pseudo- tetrahedrally coordinated by an Ni-C a bond and an Ni(C=C) zc bond of a C~6 fragment formed by dimerization of two cod ligands and two bonds of the asymmetric CsMe 5 ring. The CsMe:ring bond dis- tances range from 1.407 to 1.461 A. Experimental. ...
Key bilins and corresponding linker proteins in the EET pathways based on the shortest bilin distances are shown as dots and cartoon diagrams, respectively. Each bilin’s 10th C atom (the central carbon between the rings B and C of the bilin) is shown as a dot. Dots are colored according...
The Sec61/SecY channel allows the translocation of many proteins across the eukaryotic endoplasmic reticulum membrane or the prokaryotic plasma membrane. In bacteria, most secretory proteins are transported post-translationally through the SecY channel by the SecA ATPase. How a polypeptide is moved thr...
The NH3B3H7 molecule contains a triangle of boron atoms having one side slightly shorter than the others. The NH3 group is attached to the boron atom opposite the shorter boron—boron bond and is pointed at about a 63° angle out of the......
The crystal structure of one form of (C6H6CO)Fe(CO)3 has been determined by X-ray diffraction. The structure is found to be a π-complex with the iron atom bonded to four carbon atoms of the seven-membered ring. Dodge,P R. - 《Journal of the American Chemical Society》 被引量: 55...
We use the chemical rules obtained from density functional theory to create a phenomenological model to simulate PZT structures. We demonstrate how changes in the Zr/Ti composition give rise to phase transitions in PZT through changes in the populations of various local Pb atom environments. 展开 ...
AlphaFold can predict the structure of single- and multiple-chain proteins with very high accuracy. However, the accuracy decreases with the number of chains, and the available GPU memory limits the size of protein complexes which can be predicted. Here