Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Three-dimensional QSAR models with different charge calculation methods (MOPAC-AM1-ESP, MOPAC-AM1-Coulson and Gasteiger-Hiickel) re developed for predicting all three enzyme kinetic parameters K m , V m  a  x  and V m  a  x /K m  for catecholic substrates of human soluble catechol O-methyltransferase (S-COMT). The empirical parameters of 45 substrates re correlated to the steric and electronic molecular fields of the substrates utilizing Comparative Molecular Field Analysis (CoMFA). Alignment rules for CoMFA re developed based on the catalytic mechanism and crystal structure of S-COMT, and the analysis was optimized using an all-space search technique. Leave-one-out and leave-n-out cross-validation (with 5 and 10 cross-validation groups) was carried out, and all developed models proved to be statistically significant with q 2  values up to 0.84. The models based on MOPAC charge calculations predicted the empirical values clearly better than the Gasteiger-Huckel method. The derived CoMFA coefficient contour maps of steric and electrostatic interactions correlated clearly with the S-COMT crystallographic structures.
['Julius Sipilä', 'Jyrki Taskinen']
I am writing a research paper on a idea CoMFA modeling of human catechol O-methyltransferase enzyme kinetics.
[{"from": "human", "value": "I am writing a research paper on a idea CoMFA modeling of human catechol O-methyltransferase enzyme kinetics."}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Three-dimensional QSAR models with different charge calculation methods (MOPAC-AM1-ESP, MOPAC-AM1-Coulson and Gasteiger-Hiickel) re developed for predicting all three enzyme kinetic parameters K m , V m  a  x  and V m  a  x /K m  for catecholic substrates of human soluble catechol O-methyltransferase (S-COMT). The empirical parameters of 45 substrates re correlated to the steric and electronic molecular fields of the substrates utilizing Comparative Molecular Field Analysis (CoMFA). Alignment rules for CoMFA re developed based on the catalytic mechanism and crystal structure of S-COMT, and the analysis was optimized using an all-space search technique. Leave-one-out and leave-n-out cross-validation (with 5 and 10 cross-validation groups) was carried out, and all developed models proved to be statistically significant with q 2  values up to 0.84. The models based on MOPAC charge calculations predicted the empirical values clearly better than the Gasteiger-Huckel method. The derived CoMFA coefficient contour maps of steric and electrostatic interactions correlated clearly with the S-COMT crystallographic structures."}]