Proceedings of the National Academy of Sciences of the United States of America

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  Año 2005, Número 19

  • Remarkable diversity of mammalian pheromone receptor repertoires

    Ivan Rodriguez

    págs. 6639-6640

    

  • Proof of physical exchange of genes on the chromosomes

    Lee B. Kass, Edward Coe

    págs. 6641-6646

    

  • Chemical theory and computation

    Bruce J. Berne

    pág. 6647

    

  • Ab initio quantum chemistry: Methodology and applications

    Richard A. Friesner

    págs. 6648-6653

    

  • Ab initio molecular dynamics: Concepts, recent developments, and future trends

    Mark E. Tuckerman, Peter Minary, Radu Iftimie

    págs. 6654-6659

    

  • Quantum dynamics of complex molecular systems

    Wiljiam H. Miller

    págs. 6660-6664

    

  • Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

    Julian Tirado-Rives, William L. Jorgensen

    págs. 6665-6670

    

  • Materials by numbers: Computations as tools of discovery

    Uzi Landman

    págs. 6671-6678

    

  • Molecular dynamics and protein function

    M. Karpius, J. Kuriyan

    págs. 6679-6684

    

  • Molecular dynamics studies of heterogeneous dynamics and dynamic crossover in supercooled atomic liquids

    Hans C. Andersen

    págs. 6686-6691

    

  • Auxiliary basis expansions for large-scale electronic structure calculations

    Martin Head-Gordon, Alex Sodt, Peter M. W. Gill

    págs. 6692-6697

    

  • (G -- H)¿ -- C and G -- (C -- H)¿ radicals derived from the guanine¿cytosine base pair cause DNA subunit lesions

    Partha Pratim Bera, Henry F. Schaefer III

    págs. 6698-6703

    

  • Ab initlo molecular dynamics and quasichemical study of H⁺(aq)

    J. D. Kress, L. R. Pratt, D. Asthagiri

    págs. 6704-6708

    

  • Static and dynamic quantum effects in molecular liquids: A linearized path integral description of water

    Gunnar Nyman, Jens Aage Poulsen, Peter J. Rossky

    págs. 6709-6714

    

  • Linearized path integral approach for calculating nonadiabatic time correlation functions

    Daniel Montemayor, Sara Bonella, David F. Coker

    págs. 6715-6719

    

  • Quantum corrections in vibrational and electronic condensed phase spectroscopy: Line shapes and echoes

    C. P. Lawrence, J. L. Skinner

    págs. 6720-6725

    

  • Vibrational energy relaxation in proteins

    John E. Straub, Hiroshi Fujisaki

    págs. 6726-6731

    

  • Reaction coordinates and rates from transition paths

    Gerhard Hummer, Robert B. Best

    págs. 6732-6737

    

  • Finding transition states for crystalline solid -- solid phase transformations

    Emily A. Carter, Kyle J. Caspersen

    págs. 6738-6743

    

  • Quantum mechanical reaction rate constants by vibrational configuration interaction: The OH + H₂¿H₂O + H reaction as a function of temperature

    Donald G. Truhiar, Arindam Chakraborty

    págs. 6744-6749

    

  • Free energies of ligand binding for structurally diverse compounds

    Wilfred F. van Gunsteren, Chris Oostenbrink

    págs. 6750-6754

    

  • Perspective on the reactions between F_- and CH₃CH₂F: The free energy landscape of the E2 and S^N2 reaction channels

    Bernd Ensing, Michael L. Klein

    págs. 6755-6759

    

  • Comparative study of generalized Born models: Protein dynamics

    Hao Fan, Alan E. Mark, Barry Honig, Jiang Zhu

    págs. 6760-6764

    

  • Simulations of the pressure and temperature unfolding of an ¿-helical peptide

    Dietmar Paschek, Angel E. Garciat, S. Gnanakaran

    págs. 6765-6770

    

  • Interfacial folding and membrane insertion of designed peptides studied by molecular dynamics simulations

    Wonpil Im, Charles L. Brooks III

    págs. 6771-6776

    

  • Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them

    Michael Levitt, Tanya M. Raschke

    págs. 6777-6782

    

  • Structural dynamics of the lac repressor -- DNA complex revealed by a multiscale simulation

    Klaus Schulten, Elizabeth Villa, Alexander Balaeff

    págs. 6783-6788

    

  • Mechanical unfolding of RNA hairpins

    Changbong Hyeon, D. Thirumaiai

    págs. 6789-6794

    

  • Computer simulation of explicit proton translocation in cytochrome c oxidase: The D-pathway

    Gregory A. Voth, Jiancong Xu

    págs. 6795-6800

    

  • Protein folding pathways from replica exchange simulations and a kinetic network model

    Anthony K. Felts, Michael Andrec, Ronald M. Levy, Emilio Gallicchio

    págs. 6801-6806