Εξειδίκευση τύπου :	Κεφάλαιο βιβλίου
Τίτλος:	Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance
Δημιουργός/Συγγραφέας:	Bytautas, Laimutis J. Klein, Douglas [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Ferrer, Maxime Elguero, José Alkorta, Ibon Oliva-Enrich, Josep M.
Εκδότης:	Bentham Science
Ημερομηνία:	2022
Γλώσσα:	Αγγλικά
ISBN:	9789815036848
ISSN:	23529458
DOI:	10.2174/9789815036848122060008
Περίληψη:	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.
Τόμος/Κεφάλαιο:	6
Σελίδες:	235-284
Σειρά δημοσίευσης:	Frontiers in Computational Chemistry
Θεματική Κατηγορία:	[EL] Χημεία[EN] Chemistry [EL] Χημική τεχνολογία[EN] Chemical technolgy
Λέξεις-Κλειδιά:	Configuration interaction Density Functional Theory Electron correlation Dimethylmercury Electronic structure Ellipticine/DNA Complex Enzymes Excited Electronic States Green Fluoroprotein Chromophore Ground Electronic States Molecular Dynamics, Molecular Interaction Energies Molecular mechanics Molecular Toxicity Multiscale Models of Complex Chemical Systems Novel Heteroborane Compounds Perboranated Azines Perboranated Azoles pH Polyenes Potential energy surfaces Proteins Quantum chemistry Quantum mechanics Reaction Coordinate Renormalization Group Approach Seniority Number Symmetry-Adapted Perturbation Theory Toxicology β-carotene
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://benthamscience.com/chapter/17759
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο