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Molecular orbital calculations for biological systems / / edited by Anne-Marie Sapse



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Titolo: Molecular orbital calculations for biological systems / / edited by Anne-Marie Sapse Visualizza cluster
Pubblicazione: New York, : Oxford University Press, 1998
Edizione: 1st ed.
Descrizione fisica: 1 online resource (248 p.)
Disciplina: 541.280285
547.70448
547/.70448
Soggetto topico: Molecular orbitals
Biomolecules
Peptides
Amino acids
Antineoplastic agents
Altri autori: SapseAnne-Marie  
Note generali: Previously issued in print: 1998.
Nota di bibliografia: Includes bibliographical references and index.
Nota di contenuto: Contents; Contributors; Introduction; 1 Ab Initio Calculations; 2 An Introduction to the Theoretical Basis of Semi-Empirical Quantum-Mechanical Methods for Biological Chemists; 3 The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions; 4 Applications of Density Functional Theory to Biological Systems; 5 On Comparing Experimental and Calculated Structural Parameters; 6 Ab Initio Studies of Anti-Cancer Drugs; 7 Ab Initio Calculations of Amino Acids and Peptides; Index; A; B; C; D; E; F; G; H; I; K; L; M; N; O; P; R; S; T; U; V; W; X; Z
Sommario/riassunto: This is a hands-on guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save significant amounts of laboratory time. This book teaches the use of quantum chemical computer programs while side-stepping the complex mathematical details.
Titolo autorizzato: Molecular orbital calculations for biological systems  Visualizza cluster
ISBN: 0-19-756089-X
1-280-52822-2
9786610528226
0-19-535684-5
1-4294-0426-4
Formato: Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione: Inglese
Record Nr.: 9910824725203321
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Serie: Topics in physical chemistry series.