Add to ORKGThe Thesis deals with MD simulations of solutions of chiral solutes in chiral solvents. These solutions consist of 2,2,2-trifluoro-1-phenylethanol, 1-phenylethanol and 1-phenyl- ethanamine.The differences in NMR properties between different combnations of solvent and solute absolute configuration were modeled. Indeed, differences in radial distribution functions and conformer abundances of solute calculated by the WHAM method were found. These results correlated with experimental differences in NMR shifts. Additionally, a method of cluster preselection was developed. It significantly decreased the amount of clusters needed for computations of NMR shieldings and hence the computer time. Keywords: chirality, molecular dynamic, nuclear magneti...
A molecular mechanics field, Alchemy II, was utilized to model the chiral recognition between S-N-ac...
In this thesis a procedure for the conformational analysis of small flexible molecules by modelling ...
Chirality is of paramount importance in chemistry and life sciences. Electronic circular dichroism (...
The Thesis deals with MD simulations of solutions of chiral solutes in chiral solvents. These soluti...
Nuclear magnetic resonance (NMR) spectroscopy is omnipresent in chemical analysis. However, chiralit...
The research work reported in this thesis is focused on the chiral analysis, quantification of enant...
Results are presented from theoretical studies and from a series of molecular dynamics simulations u...
NMR spectroscopy and Molecular Dynamics (MD) simulation analyses of the chiral molecular micelles po...
Chirality is influencing our life every second. Chiral molecules, also called enantiomers, can be fo...
In this paper we present a computer simulation of chiral solvated dimers. The difference in the free...
The aim of this work was the study by Nuclear Magnetic Relaxation of the molecular dynamics in liqui...
This Thesis deals with simulations of chiroptical spectra using a combination of molecular dynamics ...
Nuclear magnetic resonance (NMR) is a powerful tool for the elucidation of chemical structure and ch...
In this paper we present an algorithm and some preliminary results of a computer simulation study de...
The NMR spectra of n-pentane as solute in the liquid crystal 5CB are measured at several temperature...
A molecular mechanics field, Alchemy II, was utilized to model the chiral recognition between S-N-ac...
In this thesis a procedure for the conformational analysis of small flexible molecules by modelling ...
Chirality is of paramount importance in chemistry and life sciences. Electronic circular dichroism (...
The Thesis deals with MD simulations of solutions of chiral solutes in chiral solvents. These soluti...
Nuclear magnetic resonance (NMR) spectroscopy is omnipresent in chemical analysis. However, chiralit...
The research work reported in this thesis is focused on the chiral analysis, quantification of enant...
Results are presented from theoretical studies and from a series of molecular dynamics simulations u...
NMR spectroscopy and Molecular Dynamics (MD) simulation analyses of the chiral molecular micelles po...
Chirality is influencing our life every second. Chiral molecules, also called enantiomers, can be fo...
In this paper we present a computer simulation of chiral solvated dimers. The difference in the free...
The aim of this work was the study by Nuclear Magnetic Relaxation of the molecular dynamics in liqui...
This Thesis deals with simulations of chiroptical spectra using a combination of molecular dynamics ...
Nuclear magnetic resonance (NMR) is a powerful tool for the elucidation of chemical structure and ch...
In this paper we present an algorithm and some preliminary results of a computer simulation study de...
The NMR spectra of n-pentane as solute in the liquid crystal 5CB are measured at several temperature...
A molecular mechanics field, Alchemy II, was utilized to model the chiral recognition between S-N-ac...
In this thesis a procedure for the conformational analysis of small flexible molecules by modelling ...
Chirality is of paramount importance in chemistry and life sciences. Electronic circular dichroism (...