𝔖 Bobbio Scriptorium
✦   LIBER   ✦

NMR Solvent Shifts of Adenine in Aqueous Solution from Hybrid QM/MM Molecular Dynamics Simulations

✍ Scribed by Komin, Sittipong; Gossens, Christian; Tavernelli, Ivano; Rothlisberger, Ursula; Sebastiani, Daniel


Book ID
121374160
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
236 KB
Volume
111
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Energy components of aqueous solution: I
✍ Gao, Jiali πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 198 KB πŸ‘ 1 views

## An energy decomposition method is present in statistical Monte Carlo simulations of aqueous solutions of a series of organic solutes, making use of a hybrid quantum mechanical and polarizable molecular mechanical Ž . QMrMM-PIPF approach. In the hybrid QMrMM-PIPF method, the mutual solute᎐solvent

A Combined QM/MM Molecular Dynamics Simu
✍ Anan Tongraar; Piyawan Tangkawanwanit; Bernd Michael Rode πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons βš– 11 KB πŸ‘ 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Structure and dynamics of the Cr(III) io
✍ Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 202 KB πŸ‘ 2 views

## Abstract Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distributi

The Jahn-Teller effect of the Cr2+ ion i
✍ Chinapong Kritayakornupong πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 151 KB πŸ‘ 2 views

## Abstract The hydration structure of Cr^2+^ has been studied using molecular dynamics (MD) simulations including three‐body corrections and combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) MD simulations at the Hartree‐Fock level. The structural properties are determined in