Cartesian_ddG(使用opt-nov15函数)比ddg_monomer最佳Protocol(row16)要快上10倍有余。并且Cartesian_ddG预测∆∆G与实验∆∆G的皮尔森相关性从0.703升至0.743。 2 Cartesian_ddG的使用方法 Cartesian_ddG可以计算单体蛋白内部、蛋白-蛋白/多肽/DNA复合物以及蛋白-小分子复合物之间的ddG。 2.1 Protein-Protein/...
Rosetta_ddG_calculations.ipynb Created using Colaboratory Feb 7, 2024 Repository files navigation README Notebooks with Rosetta and Pyrosetta applications NotebookKeywords Protein mutational free energy (ΔΔG) prediction: Application to Rep68 origin binding domainfree energy calculation, cartesian_ddG, Fas...
Baccouch, M.: Optimal error estimates of the local discontinuous Galerkin method for the two-dimensional sine-Gordon equation on Cartesian grids. Int. J. Numer. Anal. Model.16, 436–462 (2019) MathSciNetMATHGoogle Scholar Baccouch, M.: Analysis of a local discontinuous Galerkin method for n...
Two different cartesian-grid methods are used to simulate the flow around the\nDDG 5415. The first technique uses a "coupled level-set and volume-of-fluid"\n(CLS) technique to model the free-surface interface. The no-flux boundary\ncondition on the hull is imposed using a finite-volume ...
Experimental results demonstrate that although the proposed GDG is more time consuming than traditional DDG, the CUDA accelerated GDG is almost 10 times faster than traditional DDG.ChaoluFengDazheZhaoEBSCO_AspBio Medical Materials & Engineering