Molecules: Application on N-Formyl-Glycine-L-Tyrosine-Glycine N-Amide Tripeptide Model
作者: Anouar El GuerdaouiAbderrahman El Gridani
作者单位: 1Team of Theoretical Chemistry, Electrochemistry and Environment CT2E, Faculty of Sciences, Ibn Zohr University, B.P. 8106, Agadir , Morocco
刊名: Der Pharma Chemica, 2018, Vol.10 (8), pp.129-138
来源数据库: Scholars Research Library
关键词: Genetic algorithmDFT calculationsPotential energy surfaceTripeptide
原始语种摘要: The conformational landscape of the tripeptide Gly-L-Tyr-Gly with protected N- and C- termini has been explored by using a genetic algorithm combined with DFT and MP2 calculations in order to investigate all potential minima on its potential energy surface (PES). The genetic algorithm based on the Multi-Niche Crowding (MNC) technique was used to generate a set of most probable equilibrium structures for the title compound. Resulting structures will then be submitted to an hierarchy of increasingly more accurate electronic structure calculations (single-point HF/3-21G* energy calculation, HF/6-31+G(d) geometry optimization, B3LYP/6-311++G(2d,2p) geometry optimization and MP2/6-311++G(2d,2p) single-point energy calculation). The developed procedure was tested by comparing the obtained...
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  • hierarchy 分级
  • algorithm 算法
  • equilibrium 平衡
  • strategy 战略
  • fitted 配合的
  • perfect 完全的
  • genetic 遗传的
  • optimization 最佳化
  • increasingly 愈加
  • localized 修]定位[域