In the forties scientists succeeded infindinga way to set free the great energy packed in atoms. 在40年代科学家们成功地发明了一种把储藏在原子里的巨大能量释放出来的方法。 Findinghis own scheme met with no support from the majority, the mayor faced about and supported the ideas of his Councilo...
Knowing the initial positions of atoms, or an approximate crystal structure prototype based on previous knowledge is preferred when performing a quantum mechanical calculation. This is commonly not much of a problem for systems with one or two elemental components, e.g., unary, and binary systems,...
What is the maximum percentage volume that can be taken up by the atoms in a simple cubic unit cell? Determine how much less is it than close packing. Estimate the number of atoms in a spherical SiO2 particle with a diameter of 500 nm. The s...
ATOMSA unique example of a bis‐zinc‐porphyrin chemical system in which both macrocycles are covalently connected with a single, short buta‐1,3‐diyne linkage placed at the ortho sites of the meso phenyl rings is presented. This dimeric compound resulted from an homo‐coupling...
(CSD)73. The systems in the PAH101 set represent diverse chemical families within the larger PAH class. The chromophore size in the PAH101 set ranges from 12 to 136 atoms and the crystal unit cell size ranges from 44 to 544 atoms, as shown in Fig.1a–b. Figure1c shows the SF ...
Bandgap engineering: The bandgap of InGaAs can be tailored by adjusting the ratio of indium to gallium atoms in the compound. By varying the composition, the bandgap can be tuned to cover a wide range of...Browse Cameras & Imaging, Lasers, Optical Components, Test & Measurement, and more....
Molecular docking studies were carried out using Glide module of Schrödinger, protein preparation process such as adding missing hydrogen atoms, protein optimization and minimization was carried out with protein preparation wizard. OPLS3e force field was used for minimizing energy of the protein molecul...
The basis for the Lipinski Rule of 5 is that most successful drugs have the following features: molecular weight, <500 Da; log P (as a measure of lipophilicity), <5; number of hydrogen bond donors, <5; number of oxygen plus nitrogen atoms, <10. Some physicochemical properties relating ...
The arbitrary magnetic structure with kmag = (0, 0, 0) in the space group \(Fd\bar{3}m\) is described as the function of xarb = (m(Nd)1, …, m(Nd)12, m(Ir)1, …, m(Ir)12) containing narb = 24 variables generated by the eight magnetic atoms of the unit ...
has recently led to the discovery of a new class of antibiotics1. This came about by developing a spatial map of the exposed oxygen atoms of amino acids, lining the gate of the MscL channel. This three-dimensional map was used for the de novo design of several potential ligands capable of...