𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics†

✍ Scribed by Nowosielski, Marcin; Hoffmann, Marcin; Kuron, Aneta; Korycka-Machala, Malgorzata; Dziadek, Jaroslaw

Book ID
118242312
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
570 KB
Volume
34
Category
Article
ISSN
0192-8651

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📜 SIMILAR VOLUMES

Coupled semiempirical quantum mechanics
Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules
✍ Cummins, Peter L.; Gready, Jill E. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 240 KB 👁 2 views

The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical Ž . QMrMM model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P molecular mechanics model for liquid water.