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Molecular dynamics simulations and quantum chemical calculations on β-cyclodextrin spironolactone complex

✍ Scribed by Philipp Weinzinger; Petra Weiss-Greiler; Walter Snor; Helmut Viernstein; Peter Wolschann

Book ID
106388818
Publisher
Springer Netherlands
Year
2007
Tongue
English
Weight
192 KB
Volume
57
Category
Article
ISSN
0923-0750

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Conformational properties of penicillins
Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin
✍ Natalia Díaz; Dimas Suárez; Tomás L. Sordo 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 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