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Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance

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National Hellenic Research Foundation (NHRF)   

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Helios - Repository of the National Hellenic Research Foundation (NHRF)  | αποθετήρια EKT   

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Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance
Elguero, José
Ferrer, Maxime
Oliva-Enrich, Josep M.
Alkorta, Ibon
Bytautas, Laimutis
J. Klein, Douglas
Τζέλη, Δήμητρα
Κεφάλαιο βιβλίου
2022
A review of ab initio computational chemistry methods that can be used for accurate studies of molecules and molecular design and simulation of chemical phenomena with applications that are relevant in exploring biological activity is presented. The review includes a discussion of recent computational approaches that account for the effects of electron correlation to a high degree and computational methods that seek to describe large molecular systems with reduced computational cost yet achieving good quality results. Comparison with available experimental data demonstrates the effectiveness of these computational methods in estimating accuracy, reliability, and scalability of the computational approaches discussed in this review. In recent years, the understanding of biological systems using electronic structure theorybased computational methods with applications to biology and medicine has gained increased interest. We draw special attention to the computational methods capable of describing phenomena relevant to biological activity and drug discovery and development, as well as the design of new materials relevant to understanding complex biological systems. As an application of these electronic structure methods, we include the case study of perboranation in aza-derivatives of aromatic five and six-membered rings.
Χημική τεχνολογία (EL)
Χημεία (EL)
Chemistry (EN)
Chemical technolgy (EN)
Molecular Interaction Energies (EN)
Quantum chemistry (EN)
Renormalization Group Approach (EN)
Electron correlation (EN)
Dimethylmercury (EN)
Molecular mechanics (EN)
Molecular Toxicity (EN)
Proteins (EN)
Toxicology (EN)
Ground Electronic States (EN)
Perboranated Azoles (EN)
Polyenes (EN)
Multiscale Models of Complex Chemical Systems (EN)
pH (EN)
Potential energy surfaces (EN)
Novel Heteroborane Compounds (EN)
Ellipticine/DNA Complex (EN)
Enzymes (EN)
Molecular Dynamics, (EN)
Symmetry-Adapted Perturbation Theory (EN)
β-carotene (EN)
Configuration interaction (EN)
Perboranated Azines (EN)
Green Fluoroprotein Chromophore (EN)
Electronic structure (EN)
Seniority Number (EN)
Excited Electronic States (EN)
Quantum mechanics (EN)
Density Functional Theory (EN)
Reaction Coordinate (EN)
Αγγλική γλώσσα
Bentham Science
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)
Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ)
Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο



*Η εύρυθμη και αδιάλειπτη λειτουργία των διαδικτυακών διευθύνσεων των συλλογών (ψηφιακό αρχείο, καρτέλα τεκμηρίου στο αποθετήριο) είναι αποκλειστική ευθύνη των αντίστοιχων Φορέων περιεχομένου.