LEADER 05580nam 2200709Ia 450 001 9910144132803321 005 20170919194557.0 010 $a1-281-75846-9 010 $a9786611758462 010 $a3-527-61477-X 010 $a3-527-61476-1 035 $a(CKB)1000000000540641 035 $a(EBL)481420 035 $a(OCoLC)700681035 035 $a(SSID)ssj0000204925 035 $a(PQKBManifestationID)11184320 035 $a(PQKBTitleCode)TC0000204925 035 $a(PQKBWorkID)10208889 035 $a(PQKB)11690613 035 $a(MiAaPQ)EBC481420 035 $a(MiAaPQ)EBC7076105 035 $a(Au-PeEL)EBL7076105 035 $a(EXLCZ)991000000000540641 100 $a19970617d1997 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aMolecular modeling$b[electronic resource] $ebasic principles and applications /$fby Hans-Dieter Ho?ltje and Gerd Folkers in collaboration with Thomas Beier, Wolfgang Sippl and Didier Rognan 210 $aWeinheim ;$aNew York $cVCH$dc1997 215 $a1 online resource (209 p.) 225 1 $aMethods and principles in medicinal chemistry ;$vv. 5 300 $aDescription based upon print version of record. 311 $a3-527-29384-1 320 $aIncludes bibliographical references and index. 327 $aMolecular Modeling; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Modern History of Molecular Modeling; 1.2 Do Today's Molecular Modeling Methods Illustrate only the Lukretian World?; 1.3 What are Models Used for?; 1.4 Molecular Modeling Uses All FourTypes for Model Building; 1.5 The Final Step is Design; 1.6 The Scope of the Book; 2 Small Molecules; 2.1 Generation of 3D Coordinates; 2.1.1 Crystal Data; 2.1.2 Fragment Libraries; 2.1.3 Sketch Approach; 2.2 Computational Tools for Geometry Optimization; 2.2.1 Force Fields; 2.2.2 Geometry Optimization 327 $a2.2.3 Energy-Minimizing Procedures2.2.3.1 Steepest Descent Minimizer; 2.2.3.2 Conjugate Gradient Method; 2.2.3.3 Newton-Raphson Minimizer; 2.2.4 Use of Charges, Solvation Effects; 2.2.5 Quantum Mechanical Methods; 2.2.5.1 Ab initio Methods; 2.2.5.2 Semiempirical Molecular Orbital Methods; 2.3 Conformational Analysis; 2.3.1 Conformational Analysis Using Systematic Search Procedures; 2.3.2 Conformational Analysis Using Monte Carlo Methods; 2.3.3 Conformational Analysis Using Molecular Dynamics; 2.4 Determination of Molecular Interaction Potentials 327 $a2.4.1 Molecular Electrostatic Potentials (MEPs)2.4.1.1 Methods for Calculating Atomic Point Charges; 2.4.1.2 Methods for Generating MEPs; 2.4.2 Molecular Interaction Fields; 2.4.2.1 Calculation of GRID Fields; 2.4.2.2 How GRID Fields can be Exploited; 2.4.2.3 Use of Chemometrics:The CoMFA Method; 2.4.3 Hydrophobic Interactions; 2.4.3.1 Log P as a Measure of Lipophilicity; 2.4.3.2 The Hydropathic Field; 2.4.3.3 Display of Properties on a Molecular Surface; 2.5 Pharmacophore Identification; 2.5.1 Molecules to be Matched; 2.5.2 Atom-by-Atom Superposition; 2.5.3 Superposition of Molecular Fields 327 $a2.6 The Use of Data Bants2.6.1 Conversion of 2D Structural Data into 3D Form; 2.6.2 3D Searching; 3 Example for Small Molecule Modeling: Serotonin Receptor Ligands; 3.1 Definition of the Serotoninergic Pharmacophore; 3.2 The Molecular Interaction Field; 3.3 Construction of a 5-HT 2a Receptor Binding Site Model; 3.4 Calculation of Interaction Energies; 3.5 Validation of the Model; 4 Introduction to Protein Modeling; 4.1 Where and How to get Information on Proteins; 4.2 Terminology and Principles of Protein Structure; 4.2.1 Conformational Properties of Proteins 327 $a4.2.2 Types of Secondary Structural Elements4.2.2.1 The ?-Helix; 4.2.2.2 The ?-Sheet; 4.2.2.3 Turns; 4.2.3 Homologous Proteins; 4.3 Knowledge-Based Protein Modeling; 4.3.1 Procedures for Sequence Alignments; 4.3.2 Determination and Generation of Structurally Conserved Regions (SCRs); 4.3.3 Construction of Structurally Variable Regions (SVRs); 4.3.4 Side Chain Modeling; 4.3.5 Distance Geometry Approach; 4.3.6 Secondary Structure Prediction; 4.3.7 Energy-Based Modeling Methods; 4.4 Optimization Procedures - Model Refinement - Molecular Dynamics; 4.4.1 Force Fields for Protein Modeling 327 $a4.4.2 Geometry Optimization 330 $aWritten by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules.A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work! 410 0$aMethods and principles in medicinal chemistry ;$vv. 5. 606 $aChemical models 606 $aMolecules$xComputer simulation 606 $aMolecules$xModels 608 $aElectronic books. 615 0$aChemical models. 615 0$aMolecules$xComputer simulation. 615 0$aMolecules$xModels. 676 $a542.22011 676 $a572/.33/0113 700 $aHo?ltje$b Hans-Dieter$0505526 701 $aFolkers$b Gerd$0505529 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910144132803321 996 $aMolecular modeling$92201339 997 $aUNINA