Molecular Dynamic Simulation of Human mu‐Opioid Receptor

A Study on The Effect of Temperature on Human Prion Protein Structure through Molecular Dynamic Simulation

Background & Aims: The normal form of the prion protein is called PrPC and its infectious form is called PrPSc. This protein functions like a crystallized core for the transformation of PrPc into an abnormal PrPSc. The aim of the present study was to investigate the effect of temperature on human prion protein structure through molecular dynamic simulation. Methods: In this research, the GROMAC...

Molecular Dynamic Simulation and Receptor-based Pharmacophore Modeling on Human Renin for Discovery of Novel Inhibitors

Effect of Defects on Mechanical Properties of Graphene under Shear Loading Using Molecular Dynamic Simulation

Graphene sheet including single vacancy, double vacancy and Stone-Wales with armchair and zigzag structure was simulated using molecular dynamics simulation. The effect of defects on shear’s modulus, shear strength and fracture  strain was investigated. Results showed that these shear properties reduce when the degrees of all kinds of defects increase. The dangling bond in SV and DV defected gr...

a 3d model for human melanocortin 4 receptor refined with molecular dynamics simulation

despite a quite short early history, computational drug design and discovery methods can now be efficient in reducing costs and speeding up drug developing procedure. melanocortin-4 receptor (mc4r) is a g protein-coupled receptor implicated in the regulation of body weight. despite its clinical reputation, there is a lack of in-depth knowledge about structure and behavior of mc4r in lipid bilay...

dynamic coloring of graph

در این پایان نامه رنگ آمیزی دینامیکی یک گراف را بیان و مطالعه می کنیم. یک –kرنگ آمیزی سره ی رأسی گراف g را رنگ آمیزی دینامیکی می نامند اگر در همسایه های هر رأس v?v(g) با درجه ی حداقل 2، حداقل 2 رنگ متفاوت ظاهر شوند. کوچکترین عدد صحیح k، به طوری که g دارای –kرنگ آمیزی دینامیکی باشد را عدد رنگی دینامیکی g می نامند و آنرا با نماد ?_2 (g) نمایش می دهند. مونت گمری حدس زده است که تمام گراف های منتظم ...