03184nam 2200733Ia 450 991078480720332120230421044815.00-19-756089-X1-280-52822-297866105282260-19-535684-51-4294-0426-4(CKB)1000000000407642(EBL)272320(OCoLC)476010164(SSID)ssj0000204942(PQKBManifestationID)11172547(PQKBTitleCode)TC0000204942(PQKBWorkID)10189069(PQKB)11306223(MiAaPQ)EBC272320(StDuBDS)EDZ0002341327(Au-PeEL)EBL272320(CaPaEBR)ebr10358354(CaONFJC)MIL52822(OCoLC)466426786(EXLCZ)99100000000040764219970820d1998 uy 0engur|n|---|||||txtccrMolecular orbital calculations for biological systems[electronic resource] /edited by Anne-Marie SapseNew York Oxford University Press19981 online resource (248 p.)Topics in physical chemistryPreviously issued in print: 1998.0-19-509873-0 Includes bibliographical references and index.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; ZThis 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.Topics in physical chemistry series.Molecular orbitalsBiomoleculesPeptidesAmino acidsAntineoplastic agentsMolecular orbitals.Biomolecules.Peptides.Amino acids.Antineoplastic agents.541.280285547.70448547/.70448Sapse Anne-Marie1532844MiAaPQMiAaPQMiAaPQBOOK9910784807203321Molecular orbital calculations for biological systems3779359UNINA