, MEGA6, Hex and ClusPro2.0 programs were performed to evaluate data from literature. The thermal stability of the selected enzymes and domains were carried out using GROMACS5.07 under the OPLS force field at during 500ps for the NVT and NPT, and 20ns...

In this work, structures of the native (Amyl-C) and truncated Taka amylase were compared by

molecular modeling methods. Using in silico enzyme engineering approach, 50 (Amyl-S1) and

100 (Amyl-S2) amino acids ...

capacity of the domainIII was considered in this study compared to the PEA. In this regard, 3D structure of the PEA with the ID number:1IKQ was retrieved from PDB. Discovery Studio3.0 was used for the domainIII separation of the PEA. GROMACS5.07, containing...

The overall aim of this study is to calculate some water properties in the single wall

carbon naotubes (SWCNT) and compare them to the bulk water to investigate the

deviation of water properties inside the ...

domain from the intact toxin. Simulation of catalytic domain compared to intact diphtheria toxin, were performed using GROMACS5.07, gromos96 43a1 force field. It was performed in 310°K for NVT, NPT, MD; and 2ns of time for MD step. RMSD and RMSF plots...