An interactive application, Modelface, was presented for Modeller software based on windows platform. The application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. Other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the PDB structures a...

In the current research, thermal conductivity of magnetite (Fe3O4) has been calculated using molecular dynamic simulation. The rNEMD Molecular Dynamics Method provided in the LMMPS package is used for the simulation of the thermal conductivity. The effects of magnetite layer size and temperature on the thermal conductivity have been investigated. The numerical results have...

An interactive application, Modelface, was presented for Modeller software based on windows platform. The application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. Other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the PDB structures a...

Методом молекулярной динамики исследовалось плавление нанокластеров титана Ti(n = 3599, 28725, 97045) с различными скоростями их нагрева (от 0,1 до и 10,0 ТК/с). Молекулярно-динамическое моделирование проводили в программе LAMMPS на многопроцессорном компьютере. Использовался многочастичный потенциал межатомного взаимодействия. Кристаллическая структура нанокластера при нагреве переходит жидкую...