𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Rational use of “rationally designed drugs”

Book ID
120859245
Publisher
Adis International Limited (now part of Wolters Kluwer Health)
Year
2003
Weight
121 KB
Volume
&NA;
Category
Article
ISSN
1173-8324

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Are AM1 ligand-protein binding enthalpie
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✍ R. Villar; M. J. Gil; J. I. García; V. Martínez-Merino 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 306 KB

## Abstract We have examined the performance of semiempirical quantum mechanical methods in solving the problem of accurately predicting protein‐ligand binding energies and geometries. Firstly, AM1 and PM3 geometries and binding enthalpies between small molecules that simulate typical ligand‐protei