Leherte, Laurence

English

Despite the advent of high performance computing resources, calculations applied to large systems may remain intractable. Methods to reduce the level of details are therefore essential to allow fast calculations, but also to provide new insights into the systems under study. In this paper, various techniques and application domains related to the leveling of molecular properties through low-resolution, smoothing, denoising, or coarse-graining approaches, are presented. A focus is done on Gaussian smoothing, wavelet multi-resolution analysis, crystallography-based methods, as well as discretization methods. An emphasis is given on the use of smoothed charge density distribution functions and their extrema to generate reduced point charge models (RPCM) of proteins. Molecular dynamics simulations based on RPCMs are reported for three Ubiquitin complexes. Results are discussed based on the ability of such models to generate stable protein-ligand conformations

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RESEARCH OUTPUTS / RÉSULTATS DE RECHERCHEAuthor(s) - Auteur(s) :Publication date - Date de publication :Permanent link - Permalien :Rights / License - Licence de droit d’auteur :Bibliothèque Universitaire Moretus PlantinInstitutional Repository - Research PortalDépôt Institutionnel - Portail de la Rechercheresearchportal.unamur.beApplications of Leveling Methods to Properties of Small Molecules and ProteinSystemsLeherte, LaurencePublished in:Innovations in Computational ChemistryPublication date:2018Document VersionPublisher's PDF, also known as Version of recordLink to publicationCitation for pulished version (HARVARD):Leherte, L 2018, Applications of Leveling Methods to Properties of Small Molecules and Protein Systems. in RCarbó-Dorca & T Chakraborty (eds), Innovations in Computational Chemistry: Theoretical and QuantumChemistry at the Dawn of the 21st Century. pp. 197-248.General rightsCopyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright ownersand it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.            • Users may download and print one copy of any publication from the public portal for the purpose of private study or research.            • You may not further distribute the material or use it for any profit-making activity or commercial gain            • You may freely distribute the URL identifying the publication in the public portal ?Take down policyIf you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediatelyand investigate your claim.Download date: 17. Jan. 2020

Applications of Leveling Methods to Properties of Small Molecules and Protein Systems

RESEARCH OUTPUTS / RÉSULTATS DE RECHERCHEAuthor(s) - Auteur(s) :Publication date - Date de publication :Permanent link - Permalien :Rights / License - Licence de droit d’auteur :Bibliothèque Universitaire Moretus PlantinInstitutional Repository - Research PortalDépôt Institutionnel - Portail de la Rechercheresearchportal.unamur.beApplications of Leveling Methods to Properties of Small Molecules and ProteinSystemsLeherte, LaurencePublished in:Innovations in Computational ChemistryPublication date:2018Document VersionPublisher's PDF, also known as Version of recordLink to publicationCitation for pulished version (HARVARD):Leherte, L 2018, Applications of Leveling Methods to Properties of Small Molecules and Protein Systems. in RCarbó-Dorca & T Chakraborty (eds), Innovations in Computational Chemistry: Theoretical and QuantumChemistry at the Dawn of the 21st Century. pp. 197-248.General rightsCopyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright ownersand it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.            • Users may download and print one copy of any publication from the public portal for the purpose of private study or research.            • You may not further distribute the material or use it for any profit-making activity or commercial gain            • You may freely distribute the URL identifying the publication in the public portal ?Take down policyIf you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediatelyand investigate your claim.Download date: 23. Jun. 2020

https://pure.unamur.be/ws/files/38126843/Theoretical_and_Quantum_Chemistry_Vol_1_author_copy.pdf

Applications of Leveling Methods to Properties of Small Molecules and Protein Systems

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Repository of the University of Namur

Repository of the University of Namur