Conformation dynamics in peptides: quantum chemical calculations and molecular dynamics simulations on N-acetylalanyl-N'-methylamide
✍ Scribed by Kerstin Rommel-Möhle; Hans-Jörg Hofmann
- Book ID
- 113257881
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 644 KB
- Volume
- 285
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## 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
In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m