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

• 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
• 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
• Serie: Topics in physical chemistry series.