| Preface | |
| Water structure from computational chemistry | p. 1 |
| Ionic hydrogen bond assemblies in clusters: resources and opportunities for modeling | p. 31 |
| Non-covalent interactions in organic crystals, and the calibration of empirical force fields | p. 51 |
| Hydrogen-bond descriptors for solute molecules | p. 63 |
| Molecular recognition of dinucleotides and amino acids by artificial receptors containing a bicyclic guanidinium subunit | p. 79 |
| Intra- and intermolecular hydrogen bonding control of supramolecular structure | p. 101 |
| New supramolecular architecture based on hydrogen bonding | p. 109 |
| Studies toward computer liquid phase simulations of the solvent-dependency of apolar association strength : conformational analysis of a cyclophane-pyrene complex by pseudo Monte Carlo and Molecular Dynamics methods | p. 117 |
| Rational approaches towards protease inhibition: predicting the binding of thrombin inhibitors | p. 137 |
| Receptor-ligand interactions in pharmacology and drug design | p. 151 |
| Modeling interactions with benzene : aryl-aryl, cation-[pi], and chaotrope-[pi] | p. 161 |
| The nature of molecular recognition: examples from host / guest chemistry | p. 175 |
| Computational aspects in supramolecular chemistry : chiral discrimination in chromatography | p. 183 |
| Determination of conformationally dependent point charges for potential of mean force simulations | p. 199 |
| Structural and dynamic features of molecular clips derived from diphenylglycoluril | p. 205 |
| Solvation and complexation : from cation complexation to excited-state stabilisation | p. 221 |
| Metallocycles and -clefts | p. 237 |
| Experimental approaches to interaction energies and structures in supramolecular complexes | p. 265 |
| Complexation of ions and neutral molecules by functionalized calixarenes | p. 277 |
| Experimental and computational studies of cation-[pi] interactions in natural and synthetic receptors. Benzene as a pseudoanion | p. 301 |
| Architecture of new concave host molecules | p. 311 |
| MD Simulations on synthetic ionophores and their cation complexes: Comparison of aqueous / non-aqueous solvents | p. 319 |
| The role of energy calculations in the design, synthesis and study of biologically active Iron(III) carriers | p. 349 |
| A simple approach to modelling supramolecular complexes and mechanically-interlocked molecules | p. 377 |
| Molecular motions in catenands and catenates studied by [superscript 13]C NMR relaxation times | p. 391 |
| Simulation of self-assembled monolayers: Microscopic structure of amino alkylthiols | p. 399 |
| Langmuir films of amphiphilic alcohols and surfaces of polar crystals as templates for ice nucleation | p. 411 |
| Molecular dynamics study of a sequence specific protein-DNA interaction | p. 419 |
| Molecular dynamics simulation of a DNA binding protein free and in complex with DNA | p. 441 |
| Supramolecular interactions and atomic dynamics in proteins and peptide crystals. Jumps, lattice waves, and liquide-like diffusion | p. 457 |
| Molecular recognition: an example from ligand binding to proteins | p. 477 |
| HIV-1 proteinase inhibitor binding. The effect of active site conformational restraints on calculated free energies of ligand binding | p. 495 |
| Free energy and binding selectivity | p. 515 |
| Structure and dynamics of the sidechains of the gramicidin channel in a DMPC bilayer | p. 519 |
| Table of Contents provided by Blackwell. All Rights Reserved. |
