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You searched for +publisher:"Università degli Studi di Milano" +contributor:("co-tutor: S. Pieraccini"). Showing records 1 – 2 of 2 total matches.

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1. S. Rendine. MODELLING INTERMOLECULAR FORCES IN BIOMOLECULES: FROM PROTEIN-PROTEIN INTERACTIONS TO HALOGEN BONDS.

Degree: 2012, Università degli Studi di Milano

The accurate description and evaluation of the intermolecular interactions has a great importance in the molecular modelling of biological systems. Protein-protein interactions, in particular, being involved in virtually every cellular process, are nowadays the object of thorough studies aimed at the understanding and modulation of the underlying mechanism. In the Part I of the present work, it will be shown how, through a computational approach, it is possible to get an in-depth analysis of the network of interactions occurring at the interface between tubulin subunits and how vinblastine, a commonly used anticancer agents, is able to interfere with the correct protein association, so having a therapeutic effect. In the Part II, the self-association of the bacterial protein FtsZ will be studied, showing that the detailed description of the protein-protein interactions can provide key information for the de-novo design of inhibiting molecules. Finally, in the Part II, the attention will be focused on the computational study of halogen bonding, which is found to have a great relevance in the recognition process between biological macromolecules and halogenated agents. In particular, it will be shown that a specific approach is mandatory for its correct description in the framework of the classical force-fields. Advisors/Committee Members: tutor: M. Sironi, co-tutor: S. Pieraccini, SIRONI, MAURIZIO.

Subjects/Keywords: Settore CHIM/02 - Chimica Fisica

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Rendine, S. (2012). MODELLING INTERMOLECULAR FORCES IN BIOMOLECULES: FROM PROTEIN-PROTEIN INTERACTIONS TO HALOGEN BONDS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/167913

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Rendine, S.. “MODELLING INTERMOLECULAR FORCES IN BIOMOLECULES: FROM PROTEIN-PROTEIN INTERACTIONS TO HALOGEN BONDS.” 2012. Thesis, Università degli Studi di Milano. Accessed January 19, 2021. http://hdl.handle.net/2434/167913.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Rendine, S.. “MODELLING INTERMOLECULAR FORCES IN BIOMOLECULES: FROM PROTEIN-PROTEIN INTERACTIONS TO HALOGEN BONDS.” 2012. Web. 19 Jan 2021.

Vancouver:

Rendine S. MODELLING INTERMOLECULAR FORCES IN BIOMOLECULES: FROM PROTEIN-PROTEIN INTERACTIONS TO HALOGEN BONDS. [Internet] [Thesis]. Università degli Studi di Milano; 2012. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/2434/167913.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Rendine S. MODELLING INTERMOLECULAR FORCES IN BIOMOLECULES: FROM PROTEIN-PROTEIN INTERACTIONS TO HALOGEN BONDS. [Thesis]. Università degli Studi di Milano; 2012. Available from: http://hdl.handle.net/2434/167913

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

2. F. Dapiaggi. MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS.

Degree: 2018, Università degli Studi di Milano

In this PhD thesis computational methods have been employed in order to study different biologically relevant systems. In the first part of the thesis two Ebola virus proteins were studied, namely Viral Protein 24 (VP24) and Viral Protein 35 (VP35), responsible for the inhibition of the immune response . After a brief theoretical introduction to the main computational methods employed in the thesis, a study of VP35 in complex with small organic molecules is presented. These compounds are able to inhibit the interaction between VP35 and viral nucleoprotein. This study confirms the experimental findings highlighting new important key interactions between the protein the inhibitors. Moreover, an Essential Dynamics analysis points out an interesting collective motion of the apo-form that is hindered by the presence of the ligands. Afterwards, the protein-protein interaction VP24-Karyopherin (KPNA) is studied. An atomistic analysis of the interactions at the interface leads to the design of a nonapeptide with VP24 binding capability. The peptide is derived from a KPNA subsequence and could potentially inhibit the VP24-KPNA interaction. Subsequently an analysis on the pockets present on VP24 surface in different solvents is performed. Once the most promising pocket has been located, a virtual screening on a subset of ZINC database is carried out, leading to the identification of few classes of molecules potentially able to bind VP24. Finally the effect of the osmolytes on VP24 protein structure is studied, pointing out how osmoprotectants and urea have opposite effects on the protein, the former stabilizing the folded state and the latter shifting the equilibrium to the denatured state. In the second part of the manuscript the study of the interaction of an antimicrobial peptide with a lipid membrane is presented. This work was carried out in the University of Groningen under the supervision of Prof. Siewert Jan Marrink in order to deepen the Coarse Grain method. Advisors/Committee Members: tutor: M. Sironi, co-tutor: S. Pieraccini, coordinatore: E. Licandro, LICANDRO, EMANUELA.

Subjects/Keywords: Ebola; Virus; Computational; Chemistry; Molecular dynamics; Free energy; MMPBSA; Docking; Coarse Grain; VP24; VP35; Virtual Screening; Osmolytes; Protein; Osmoprotectants; Denaturants; Inhibitors; Peptide; Settore CHIM/02 - Chimica Fisica

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Dapiaggi, F. (2018). MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/545872

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Dapiaggi, F.. “MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS.” 2018. Thesis, Università degli Studi di Milano. Accessed January 19, 2021. http://hdl.handle.net/2434/545872.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Dapiaggi, F.. “MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS.” 2018. Web. 19 Jan 2021.

Vancouver:

Dapiaggi F. MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS. [Internet] [Thesis]. Università degli Studi di Milano; 2018. [cited 2021 Jan 19]. Available from: http://hdl.handle.net/2434/545872.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Dapiaggi F. MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS. [Thesis]. Università degli Studi di Milano; 2018. Available from: http://hdl.handle.net/2434/545872

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

.