𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular Design Using Quantum Chemical Calculations for Property Estimation

✍ Scribed by Lehmann, Andreas; Maranas, Costas D.

Book ID
118008608
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
238 KB
Volume
43
Category
Article
ISSN
0888-5885

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Conformational properties of penicillins
Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin
✍ Natalia DΓ­az; Dimas SuΓ‘rez; TomΓ‘s L. Sordo πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 318 KB

## Abstract Herein, we present theoretical results on the conformational properties of benzylpenicillin, which are characterized by means of quantum chemical calculations (MP2/6‐31G\* and B3LYP/6‐31G\*) and classical molecular dynamics simulations (5 ns) both in the gas phase and in aqueous solutio