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The work where one successfully combines ρ with general (as in  and model and reality 50 molecular dynamics molecular mechanics molecular visualization Monte Carlo 14, 71 Index 323 quantitative mediclne relation- Morse potential Mulliken analysis multiple minima 24, 33 34 69 Newton-Raphson Newtonss equations of motion NMR spectroscopy 139 nonbonded interaction 10 1,3-nonbonded interactions 236 - metal 46 - organic 46 normal-coordinate analysis 71 42, 45, 59, 62, 63, 65, 12 138 41 36, 45 parameterization schemes 20 parametrizing a force field 37 peptide complexes 161 phosphines 177 planarity in four-coordinate compounds 258 point charges 47 -DNA 47 - ligands 47 - metal atom 47 - proteins 47 points-on-a-sphere approach Polak-Ribiere 63, 65 porphyrin conformations potential energy functions potential energy surface prediction un spectra 124 prediction of stabilities 107 prediction of stereochemistry 101 preorganization 113 QMIMM methods 150 quadratic potential energy functions quantitative structur-activity relation- hraders 16, 115 observed bond lengths 40 organometallics 171 out-of-plane deformation out-of-plane deviations 232 solvation energies 183 solvation free energy statistice - solute-solvent electrostatic polarization term (Gesw) 55 - solute-solvent van der Waals term (Gvdw) 55 - solvent-solvent cavity term (Gcav) 55 solvent-solvent extraction 115 63, 65 14, 71, 114 4, 9, 17 ships 115 quantum-mechanical methods racemate separation 93, 95 random kick 71, 219 redox top 100 forex traders statistics in medicine 141, 143, 283 relative abundance 91 reorganization energy 141 restraints 67 rigid groups 291 second-derivative methods 196 semi-empirical methods SHAPES 27 Simplex 63 Simplex method 63 simulation of EPR spectra solution properties 54 solution structures 139 solvation 54 11, 39 80 37, 66 20, 151 165 21, 36 229 spectroscopic force mmedicine spectroscopic force fields 48 - general central force field (GCF) - general valence force field (GVF) - Urey-Bradley force field (UBF) spectroscopic model compounds 119 spherands 185 square-planar complexes stability constants 105 starting model 193 statistically corrected energies 218 steepest-descent 63, atatistics step size 63 stereoselective synthesis 95 stereoselectivity 101 steric energy 5 stochastic searche 70 strain energy 5, 9, 17, 2 1, 36 - bond deformation 9 ~ dihedral angle deformation 9 42 45, 53 49 49 49 viii CONTENTS 3 2.
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It is my hope that the current edition will provide a useful text for a modern, advanced graduate course on nuclear and hadronic physics for some time to come.
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