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010   $a0-19-756089-X
010   $a1-280-52822-2
010   $a9786610528226
010   $a0-19-535684-5
010   $a1-4294-0426-4
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100   $a19970820d1998      uy             0
101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 00$aMolecular orbital calculations for biological systems$b[electronic resource] /$fedited by Anne-Marie Sapse
210   $aNew York $cOxford University Press$d1998
215   $a1 online resource (248 p.)
225 1 $aTopics in physical chemistry
300   $aPreviously issued in print: 1998.
311   $a0-19-509873-0 
320   $aIncludes bibliographical references and index.
327   $aContents; 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
330 8 $aThis is a hands-on guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save significant amounts of laboratory time. This book teaches the use of quantum chemical computer programs while side-stepping the complex mathematical details.
410  0$aTopics in physical chemistry series.
606   $aMolecular orbitals
606   $aBiomolecules
606   $aPeptides
606   $aAmino acids
606   $aAntineoplastic agents
615  0$aMolecular orbitals.
615  0$aBiomolecules.
615  0$aPeptides.
615  0$aAmino acids.
615  0$aAntineoplastic agents.
676   $a541.280285
676   $a547.70448
676   $a547/.70448
701   $aSapse$b Anne-Marie$01532844
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910784807203321
996   $aMolecular orbital calculations for biological systems$93779359
997   $aUNINA