xv Abstract The aim of this thesis is to investigate the accurate stabilization energy and binding free energy in various non-covalent complexes spanned from small organic molecules to biomolecules. Non-covalent interactions such as H-bonds, π...π stacking and halogen bonds are mainly responsible for understanding of most biological processes, such as small molecule interactions with surface, protein-ligand binding in the cell machinery, etc. In the thesis, different non-covalent complexes such as graphene…electron donor- acceptor complexes, DNA base pair interaction with silica surface, etc, were investigated. The reference stabilization energies were calculated at ab initio level, e.g., CCSD(T)/CBS method wherever possible. On the other h...
Computational quantum chemistry is an excellent tool for probing properties of all types of chemical...
Intermolecular Interactions in Proteins - Abstract Mgr. Jiří Kysilka Non-covalent interactions are r...
The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the s...
The aim of this thesis is to investigate strength and origin of the stabilization for various types ...
Charles University in Prague Faculty of Science Department of Modeling of Chemical Properties of Bio...
The ability to accurately predict binding free energies from computer simulations is an invaluable r...
Introduction First part of thc thcsis summarizcs rcsults of our studics of noncovalcnt intcractions,...
The ability to accurately predict binding free energies from computer simulations is an invaluable r...
The ability to accurately predict binding free energies from computer simulations is an invaluable r...
There is a need for reliable rules of thumb for various applications in the area of biochemistry, su...
With numerous new quantum chemistry methods being developed in recent years and the promise of even ...
ABSTRACT: The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalen...
[eng] High-level ab initio calculations were carried out to estimate non-covalent interactions of sy...
On the basis of many literature measurements, a critical overview is given on essential noncovalent ...
Computational quantum chemistry is an excellent tool for probing properties of all types of chemical...
Computational quantum chemistry is an excellent tool for probing properties of all types of chemical...
Intermolecular Interactions in Proteins - Abstract Mgr. Jiří Kysilka Non-covalent interactions are r...
The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the s...
The aim of this thesis is to investigate strength and origin of the stabilization for various types ...
Charles University in Prague Faculty of Science Department of Modeling of Chemical Properties of Bio...
The ability to accurately predict binding free energies from computer simulations is an invaluable r...
Introduction First part of thc thcsis summarizcs rcsults of our studics of noncovalcnt intcractions,...
The ability to accurately predict binding free energies from computer simulations is an invaluable r...
The ability to accurately predict binding free energies from computer simulations is an invaluable r...
There is a need for reliable rules of thumb for various applications in the area of biochemistry, su...
With numerous new quantum chemistry methods being developed in recent years and the promise of even ...
ABSTRACT: The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalen...
[eng] High-level ab initio calculations were carried out to estimate non-covalent interactions of sy...
On the basis of many literature measurements, a critical overview is given on essential noncovalent ...
Computational quantum chemistry is an excellent tool for probing properties of all types of chemical...
Computational quantum chemistry is an excellent tool for probing properties of all types of chemical...
Intermolecular Interactions in Proteins - Abstract Mgr. Jiří Kysilka Non-covalent interactions are r...
The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the s...