The major aim of this study is to introduce bimolecular structures from a bioinformatic perspective and informs about the bioinformatic softwares in this field. Each protein has a specific chemical or structural function, strongly... more
The major aim of this study is to introduce bimolecular structures from a bioinformatic perspective and informs about the bioinformatic softwares in this field. Each protein has a specific chemical or structural function, strongly suggesting that each has a unique three-dimensional structure. In this study, we investigated α-amylases in Aspergillus oryzae. Among starch converting enzymes, the α-amylases (endo-1, 4-α-D-glucan glucanohydrolase [E.C.3.2.1.1]) are of special importance and extensively studied. PDB and NCBI databases and Chimera, Predict Protein and Multalign softwares used for this research. By using these softwares, multiple analyses, including determination of residue composition, secondary structures, conserved regions, ligand binding site done. Starch-hydrolyzing enzymes such as amylases, pullulanases and glucoamylases play an important role in food, chemical, and pharmaceutical industries. In the certain applications like detergent and bakery industries the properties of α-amylase needed is quite challenging Using of bioinformatic softwares improves our understanding about proteins 3D structures and their functions.
The lowest-energy geometric structures and isomers of freestanding CoN clusters (4<N<60) and their corresponding magnetic moments are calculated using an evolutive algorithm based on a many-body Gupta potential and a self-consistent spd... more
The lowest-energy geometric structures and isomers of freestanding CoN clusters (4<N<60) and their corresponding magnetic moments are calculated using an evolutive algorithm based on a many-body Gupta potential and a self-consistent spd tight-binding method, respectively. We found an icosahedral growth pattern for the global minimum with some hcp and fcc structures for some particular sizes, whereas for the second isomer, distorted icosahedral structures are obtained in general. With the aim to study the possible coexistence of isomers within the experimental cluster beam we assumed an equilibrium distribution and calculated for each cluster size the different coexistent structures and the relative populations at room temperature. Our results show that the coexistence is present only at some particular sizes, in agreement with chemicaladsorption and photoionization experiments. Our self-consistent tight-binding calculations considering 3d, 4s, and 4p valence electrons for the magnetic properties show that the magnetic moments for the global minima and the second isomers are in general very similar except in a small region of 20,N,40 atoms where the magnetic moment of the global minimum is smaller than that of the second isomer. We compare our results for the magnetic behavior of the global minimum with theoretical calculations available in the literature as well as with experimental results.
