In general, SMPSO shows the best overall results in terms of energy and RMSD (value lower than 2A for successful docking results). This new multi-objective approach shows an improvement over the ligand-protein docking predictions that could be promising in in silico docking studies to select ...
Difference in interface-RMSD (i-RMSD) and fraction of native contacts (Fnat) between models from various stages of HADDOCK (it0/it1/water) for unbound/unbound docking using our 3 conformation/enhanced flexibility protocol. 来自 figshare.com 喜欢 0 阅读量: 150 作者:...
its axes of symmetry until the two structures overlapped perfectly again, their docking RMSD should be zero due to the chemical identity of the overlap; since the overlapping atoms are differently labeled between the two molecules in this example, naïve docking RMSD would have a nonzero value....
In silico investigation and MD simulations of phytochemicals ofC. wightiiagainst dengue targets NS5 and E protein Stability of the Myrrhanone B (14)-NS5 complex was found maximum with RMSD value of 0.2nm. But on the basis of RMSF, Rg and no. of hydrogen ... P Jain,Y Singh,R Kumari...
In addition, a comparison with LGA, a reference single-objective evolutionary algorithm for molecular docking (AutoDock) is carried out. In general, SMPSO shows the best overall results in terms of energy and RMSD (value lower than 2脜 for successful docking results). This new multi-objective...