Connecting traditional QSAR and molecular simulations of papain hydrolysis--importance of charge transfer.
作者： Zsolt Lepp , Hiroshi Chuman
DOI: 10.1016/J.BMC.2005.02.057
关键词:
摘要: Abstract Molecular dynamics and full structure LocalSCF semi-empirical quantum mechanics calculations of receptor–ligand complexes were carried out to investigate structure–activity relationship for the papain hydrolysis a series N -benzoylglycine esters reinterpret traditional QSAR descriptors using detailed structural information. A correlation r 2 = 0.694 was obtained it shown that pattern charge distribution on ester group is different if charges free or complex ligands are analyzed. The results can help understand how descriptors, such as F σ , interacts with other electronic effects during formation.
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