scholarly journals Clustering Monte Carlo simulations of the hierarchical protein folding on a simple lattice model

2004 ◽  
Vol 20 (3) ◽  
pp. 244-254
Author(s):  
S. O. Yesylevskyy ◽  
A. P. Demchenko
Keyword(s):  
Monte Carlo ◽  
Protein Folding ◽  
Monte Carlo Simulations ◽  
Lattice Model ◽  
Simple Lattice

scholarly journals LATTICE MODEL OF ADSORPTION OF MULTISITE TRIANGLES WITH ATTRACTIVE VERTEXES: PARAMETRIZATION FOR 1, 3, 5-TRIS(PYRIDYL)BENZENE AND CU ON OXIDATED TITANIUM CARBIDE SURFACE

2020 ◽  
Vol 7 (4) ◽  
pp. 004-011
Author(s):  
O. S. Solovyeva ◽  
◽  
V. A. Gorbunov ◽  
A. V. Myshlyavtsev ◽  
◽  
...  
Keyword(s):  
Phase Diagram ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ground State ◽  
Lattice Model ◽  
Adsorption Layer ◽  
Ground State Phase Diagram ◽  
Component System ◽  
Simple Lattice ◽  
Metal Organic

In this paper, a simple lattice model of the metal-organic adsorption layer of 1,3,5- tris(pyridyl)benzene and copper on the surface of Ti2CO2 was proposed. In this model, the selfassembly of the organometallic layer is considered as a one-component system that implicitly includes metal adatoms. The ground state phase diagram is calculated. A Monte Carlo simulation is performed using the Metropolis algorithm and the parallel temperature technique. The isotherm of the metal-organic is calculated at T = 300 K. All the results indicate the possibility of the formation of stable metal-organic phases on the Ti2CO2 surface.

Sign in / Sign up

Export Citation Format

Share Document