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In silico studies of cholinesterases interactions with their modulators and design of new compounds of this type
Binder, Jiří ; Opletalová, Veronika (advisor) ; Farsa, Oldřich (referee) ; Vinšová, Jarmila (referee)
Charles University in Prague, Faculty of Pharmacy in Hradec Králové Department of Pharmaceutical Chemistry and Pharmaceutical analysis Candidate: Mgr. Jiří Binder Supervisor: Assoc. Prof. RNDr. Veronika Opletalová, Ph.D. Title of Doctoral Thesis: In silico studies of cholinesterases interactions with their modulators and design of new compounds of this type Computer modeling is an important tool of contemporary scientific research. It allows to study the structure, conformation, dynamics and mutual interaction of nonbinding interactions of a biological system. The main objective is to find the best energy conformations by minimizing the energy of the system. On the base of these calculated values, one can predict the loss of activity for certain analogous compounds, thus reducing the number of materials that would be needed to subsequently synthesize. A molecular modeling contributes to describe the interactions of ligands with larger systems and improves the orientation in millions of active substances that could be used as potential drug. It becomes an important part of the pharmaceutical industry. The aim of this study was to verify the selected methodology of computer prediction of protein-ligand complexes, to obtain a description of the basic interactions of the modulators of cholinesterase...
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In silico studies of cholinesterases interactions with their modulators and design of new compounds of this type
Binder, Jiří ; Opletalová, Veronika (advisor) ; Farsa, Oldřich (referee) ; Vinšová, Jarmila (referee)
Charles University in Prague, Faculty of Pharmacy in Hradec Králové Department of Pharmaceutical Chemistry and Pharmaceutical analysis Candidate: Mgr. Jiří Binder Supervisor: Assoc. Prof. RNDr. Veronika Opletalová, Ph.D. Title of Doctoral Thesis: In silico studies of cholinesterases interactions with their modulators and design of new compounds of this type Computer modeling is an important tool of contemporary scientific research. It allows to study the structure, conformation, dynamics and mutual interaction of nonbinding interactions of a biological system. The main objective is to find the best energy conformations by minimizing the energy of the system. On the base of these calculated values, one can predict the loss of activity for certain analogous compounds, thus reducing the number of materials that would be needed to subsequently synthesize. A molecular modeling contributes to describe the interactions of ligands with larger systems and improves the orientation in millions of active substances that could be used as potential drug. It becomes an important part of the pharmaceutical industry. The aim of this study was to verify the selected methodology of computer prediction of protein-ligand complexes, to obtain a description of the basic interactions of the modulators of cholinesterase...
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In silico studies of cholinesterases interactions with their modulators and design of new compounds of this type
Binder, Jiří ; Opletalová, Veronika (advisor) ; Farsa, Oldřich (referee) ; Vinšová, Jarmila (referee)
Charles University in Prague, Faculty of Pharmacy in Hradec Králové Department of Pharmaceutical Chemistry and Pharmaceutical analysis Candidate: Mgr. Jiří Binder Supervisor: Assoc. Prof. RNDr. Veronika Opletalová, Ph.D. Title of Doctoral Thesis: In silico studies of cholinesterases interactions with their modulators and design of new compounds of this type Computer modeling is an important tool of contemporary scientific research. It allows to study the structure, conformation, dynamics and mutual interaction of nonbinding interactions of a biological system. The main objective is to find the best energy conformations by minimizing the energy of the system. On the base of these calculated values, one can predict the loss of activity for certain analogous compounds, thus reducing the number of materials that would be needed to subsequently synthesize. A molecular modeling contributes to describe the interactions of ligands with larger systems and improves the orientation in millions of active substances that could be used as potential drug. It becomes an important part of the pharmaceutical industry. The aim of this study was to verify the selected methodology of computer prediction of protein-ligand complexes, to obtain a description of the basic interactions of the modulators of cholinesterase...
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