Modelling of Biomolecular Structures and Mechanisms: Proceedings of the Twenty-Seventh Jerusalem Symposium on Quantum Chemistry and Biochemistry Held

ISBN-13: 9789401042222 / Angielski / Miękka / 2012 / 479 str.

A. Pullman;Joshua Jortner

Opis

Gathering together a number of the best experts in the world, the 27th Jerusalem Symposium was devoted to the theme of the modelling of biomolecular structures and mechanisms. As a result of recent growth in both importance and audience, the papers contained in this volume present a thorough evaluation of the status of the present knowledge in this field.
The main topics covered by this year's Symposium include nucleic acids and their interactions, proteins and their interaction, membranes and their interactions, enzymatic processes and the pharmacological and medical aspects of these subjects. Readers will benefit from the interdisciplinary approach which provides an extensive coverage of both theoretical and experimental advances.

Spis treści

Preface. Modelling of Transmembrane alpha-Helix Bundles; P. Tufféry, C. Etchebest, R. Lavery. Binding Sites of Acetylcholine in the Aromatic Gorge Leading to the Active Site of Acetylcholinesterase; A. Pullman. Binding of Cations and Protons in the Active Site of Acetylcholinesterase; S.T. Wlodek, J. Antosiewicz, J. McCammon, M.K. Gilson. Structure Modeling of the Acetylcholine Receptor Channel and Related Ligand Gated Channels; E. von Kitzing. Simulation of a Fluid Phase Lipid Bilayer Membrane: Incorporation of the Surface Tension into System Boundary Conditions; S.-W. Chiu, M. Clark, V. Balaji, S. Subramaniam, H.L. Scott, E. Jakobsson. Protein Dynamics: From the Native to the Unfolded State and Back Again; M. Karplus, A. Caflisch, A. Sali, E. Shakhnovich. Essential Degrees of Freedom of Proteins; A. Amadei, A.B.M. Linssen, B.L. de Groot, H.J.C. Berendsen. De novo Simulations of the Folding of GCN4 and its Mutants; J. Skolnick, M. Vieth, A. Kolinski, C.L. Brooks, III. A Model of HIV-I Reverse Transcriptase: Possible Mechanisms for AZT Resistance; R.F. Setlik, M. Shibata, R.L. Ornstein, R. Rein. Fold Recognition; M.J. Sippl, S. Weitckus, H. Flöckner. Modelling the Interactions of Protein Side-Chains; J.B.O. Mitchell, J.M. Thornton, S.L. Price. Dynamic Domains: a Simple Method of Analysing Structural Movements in Proteins; K. Zakrzewska. Applications of Empirical Amino Acid Potential Functions; R.L. Jernigan, L. Young, D.G. Covell, S. Miyazawa. Molecular Dynamics Study of the Dissociation of an Antigen--Antibody Complex in Solution; J. Durup, F. Alary. Calculation of Atom-Centered Partial Charges for Heme; J.I. Manchester, M.D. Paulsen, R.L. Ornstein. Molecular Dynamics Simulations of Phenylimidazole Inhibitor Complexes ofCytochrome P450cam; D.L. Harris, Y.-T. Chang, G.H. Loew. The Effect of Hydrostatic Pressure on Protein Crystals Investigated by Molecular Simulation; D.M. York, T.A. Darden, L.G. Pedersen. Twists and Turns in DNA: Predicting Base Sequence Effects on the Conformation of the Double Helix; R. Lavery. Rotational Motions of Bases in DNA; F. Briki, J. Ramstein, R. Lavery, D. Genest. MOIL-View -- a Program for Visualization of Structure and Dynamics of Biomolecules and STO -- a Program for Computing Stochastic Paths; C. Simmerling, R. Elber, J. Zhang. Rational Design of Switched Triple Helix-Forming Oligonucleotides: Extension of Sequences for Triple Helix Formation; J.-S. Sun. Construction of a DNA Four-Way Junction: Design and NMR Spectroscopy; C. Altona, J.A. Pikkemaat. On the Role of Single-Stranded Adenines in RNA-RNA Recognition; E. Westhof. A Computer Simulation Study of the Relation between Lipid and Probe Behaviour in Bilayer Systems; H. Eviatar, U.A. van der Heide, Y.K. Levine. Molecular Modeling Studies on the Ribosome; S.C. Harvey, A. Malhotra, R.K.-Z. Tan. The Molecular Mechanics Program DUPLEX: Computing Structures of Carcinogen Modified DNA by Surveying the Potential Energy Surface; B.E. Hingerty, S. Broyde. Simulations of Molecular Mechanisms in Radiation Damage to DNA; R. Osman, C.F. Wong, K. Miaskiewicz. Molecular Similarity and Dissimilarity; W.G. Richards. Biomolecules at Phase Boundaries; P. Ahlström, J. Lausmaa, P. Löfgren, H.J.C. Berendsen. Continuum-Model Studies of Redox Reactions, Complex Formation, and Electron Transfer: the Paradigm of Cytochrome c and Cytochrome c Peroxidase; H.-X. Zhou. The Relationship between Physical Property and Function of Highly Activated Mutants of