Computational Approaches in Supramolecular Chemistry

1 Water structure from computational chemistry.- 2 Ionic hydrogen bond assemblies in clusters: resources and opportunities for modeling.- 3 Non-covalent interactions in organic crystals, and the calibration of empirical force fields.- 4 Hydrogen-bond descriptors for solute molecules.- 5 Molecular recognition of dinucleotides and amino acids by artificial receptors containing a bicyclic guanidinium subunit.- 6 Intra- and intermolecular hydrogen bonding control of supramolecular structure.- 7 New supramolecular architecture based on hydrogen bonding..- 8 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.- 9 Rational approaches towards protease inhibition: predicting the binding of thrombin inhibitors.- 10 Receptor-ligand interactions in pharmacology and drug design.- 11 Modeling interactions with benzene: aryl-aryl, cation-?, and chaotrope-?.- 12 The nature of molecular recognition: examples from host/guest chemistry.- 13 Computational aspects in supramolecular chemistry: chiral discrimination in chromatography.- 14 Determination of conformationally dependent point charges for potential of mean force simulations.- 15 Structural and dynamic features of molecular clips derived from diphenylglycoluril.- 16 Solvation and complexation: from cation complexation to excited-state stabilisation.- 17 Metallocycles and -clefts.- 18 Experimental approaches to interaction energies and structures in supramolecular complexes.- 19 Complexation of ions and neutral molecules by functionalized calixarenes.- 20 Experimental and computational studies of cation-? interactions in natural and synthetic receptors. Benzene as apseudoanion.- 21 Architecture of new concave host molecules.- 22 MD Simulations on synthetic ionophores and their cation complexes: Comparison of aqueous/non-aqueous solvents.- 23 The role of energy calculations in the design, synthesis and study of biologically active Iron(III carriers.- 24 A simple approach to modelling supramolecular complexes and mechanically-interlocked molecules.- 25 Molecular motions in catenands and catenates studied by 13C NMR relaxation times.- 26 Simulation of self-assembled monolayers: Microscopic structure of amino alkylthiols.- 27 Langmuir films of amphiphilic alcohols and surfaces of polar crystals as templates for ice nucleation.- 28 Molecular dynamics study of a sequence specific protein-DNA interaction.- 29 Molecular dynamics simulation of a DNA binding protein free and in complex with DNA.- 30 Supramolecular interactions and atomic dynamics in proteins and peptide crystals. Jumps, lattice waves, and liquide-like diffusion.- 31 Molecular recognition: an example from ligand binding to proteins.- 32 HIV-1 proteinase inhibitor binding. The effect of active site conformational restraints on calculated free energies of ligand binding.- 33 Free energy and binding selectivity.- 34 Structure and dynamics of the sidechains of the gramicidin channel in a DMPC bilayer.