Welcome to the Optibrium Community

Forgot login?



How does StarDrop calculate quantum mechanical reaction energies for the P450 models?

Tuesday, 29 September 2009 21:38
E-mail Print PDF

We use an adapted version of MOPAC97 employing the AM1 method. As a semi-empirical method, AM1 is known to exhibit some systematic errors. Therefore, post hoc corrections are applied which have been derived from extensive ab initio calculations.

Comments (0)
Only registered users can write comments!
Latest Forums

Read more >

Popular Downloads

Read more >