Theoretical investigations of proton transfer and interactions or reactions of covalent and non-covalent inhibitors in different proteins
- Alternative title
-
Theoretische Untersuchungen des Protontransfers und Interaktion oder Reaktion von kovalenten und nicht-kovalenten Inhibitoren in verschiedenen Proteinen
- Location
-
Deutsche Nationalbibliothek Frankfurt am Main
- Extent
-
Online-Ressource
- Language
-
Englisch
- Notes
-
Würzburg, Universität Würzburg, Dissertation, 2018
- Keyword
-
Investigations
Proteins
Molecular dynamics
Chemistry
Computational chemistry
molecular dynamics
- Event
-
Veröffentlichung
- (where)
-
Würzburg
- (who)
-
Universität Würzburg
- (when)
-
2020
- Creator
-
Le, Thien Anh
- Contributor
-
Engels, Bernd
Engel, Volker
- URN
-
urn:nbn:de:bvb:20-opus-170511
- Rights
-
Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
-
25.03.2025, 1:41 PM CET
Data provider
This object is provided by:
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Le, Thien Anh
- Engels, Bernd
- Engel, Volker
- Universität Würzburg
Time of origin
- 2020
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Development of Accurate Physically Grounded Force Fields for Intermolecular Cation-$\pi$ Interactions based on SAPT Energy Decomposition Analysis and Computational Investigation of Covalent Irreversible Vinyl Sulfone-based Protease Inhibitors
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
Investigations of Metal-free Cannibalistic Hexadehydro-Diels-Alder and Pt-catalyzed Dimerization Reactions of Linked Aryl Bisdiynes
Implementation and Application of QM/MM Hybrid Methods
Theoretical investigation of ESR parameters: H2CN and H2CO+
The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization
Covalent and non-covalent chemistry of 2D black phosphorus
Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule
On the correlation between the electronic structure and transport properties of [2.2]paracyclophanes and other aromatic systems
Development of Accurate Physically Grounded Force Fields for Intermolecular Cation-$\pi$ Interactions based on SAPT Energy Decomposition Analysis and Computational Investigation of Covalent Irreversible Vinyl Sulfone-based Protease Inhibitors
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
Investigations of Metal-free Cannibalistic Hexadehydro-Diels-Alder and Pt-catalyzed Dimerization Reactions of Linked Aryl Bisdiynes
Implementation and Application of QM/MM Hybrid Methods
Theoretical investigation of ESR parameters: H2CN and H2CO+
The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization
Covalent and non-covalent chemistry of 2D black phosphorus
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