Commentary

  • Commentary:
    • Ivan Rodriguez

    Remarkable diversity of mammalian pheromone receptor repertoires

    PNAS 2005 102:6639-6640; published ahead of print May 3, 2005, doi:10.1073/pnas.0502318102
    • See companion article on page 5767 in issue 16 of volume 102

Perspective

  • Perspective:
    • Edward Coe
    • and Lee B. Kass

    Proof of physical exchange of genes on the chromosomes

    PNAS 2005 102:6641-6646; published ahead of print May 2, 2005, doi:10.1073/pnas.0407340102

In This Issue

Introduction

  • Introduction:
    • Bruce J. Berne

    Chemical Theory and Computation Special Feature: Chemical theory and computation

    PNAS 2005 102:6647; published ahead of print May 3, 2005, doi:10.1073/pnas.0503208102

Chemical Theory and Computation Special Feature

Perspectives

  • Chemical Theory and Computation Special Feature - Perspective:
    • Richard A. Friesner

    Chemical Theory and Computation Special Feature: Ab initio quantum chemistry: Methodology and applications

    PNAS 2005 102:6648-6653; published ahead of print May 3, 2005, doi:10.1073/pnas.0408036102
  • Chemical Theory and Computation Special Feature - Perspective:
    • Radu Iftimie,
    • Peter Minary,
    • and Mark E. Tuckerman

    Chemical Theory and Computation Special Feature: Ab initio molecular dynamics: Concepts, recent developments, and future trends

    PNAS 2005 102:6654-6659; published ahead of print May 3, 2005, doi:10.1073/pnas.0500193102
  • Chemical Theory and Computation Special Feature - Perspective:
    • William H. Miller

    Chemical Theory and Computation Special Feature: Quantum dynamics of complex molecular systems

    PNAS 2005 102:6660-6664; published ahead of print May 3, 2005, doi:10.1073/pnas.0408043102
  • Chemical Theory and Computation Special Feature - Perspective:
    • William L. Jorgensen
    • and Julian Tirado-Rives

    Chemical Theory and Computation Special Feature: Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

    PNAS 2005 102:6665-6670; published ahead of print May 3, 2005, doi:10.1073/pnas.0408037102
  • Chemical Theory and Computation Special Feature - Perspective:
    • Uzi Landman

    Chemical Theory and Computation Special Feature: Materials by numbers: Computations as tools of discovery

    PNAS 2005 102:6671-6678; published ahead of print May 3, 2005, doi:10.1073/pnas.0408038102
  • Chemical Theory and Computation Special Feature - Perspective:
    • M. Karplus
    • and J. Kuriyan

    Chemical Theory and Computation Special Feature: Molecular dynamics and protein function

    PNAS 2005 102:6679-6685; published ahead of print May 3, 2005, doi:10.1073/pnas.0408930102
  • Chemical Theory and Computation Special Feature - Perspective:
    • Hans C. Andersen

    Chemical Theory and Computation Special Feature: Molecular dynamics studies of heterogeneous dynamics and dynamic crossover in supercooled atomic liquids

    PNAS 2005 102:6686-6691; published ahead of print May 3, 2005, doi:10.1073/pnas.0500946102

Physical Sciences

Chemistry

  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Yousung Jung,
    • Alex Sodt,
    • Peter M. W. Gill,
    • and Martin Head-Gordon

    Chemical Theory and Computation Special Feature: Auxiliary basis expansions for large-scale electronic structure calculations

    PNAS 2005 102:6692-6697; published ahead of print April 21, 2005, doi:10.1073/pnas.0408475102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Partha Pratim Bera
    • and Henry F. Schaefer, III

    Chemical Theory and Computation Special Feature: (G–H) • –C and G–(C–H) • radicals derived from the guanine·cytosine base pair cause DNA subunit lesions

    PNAS 2005 102:6698-6703; published ahead of print April 6, 2005, doi:10.1073/pnas.0408644102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • D. Asthagiri,
    • L. R. Pratt,
    • and J. D. Kress

    Chemical Theory and Computation Special Feature: Ab initio molecular dynamics and quasichemical study of H + (aq)

    PNAS 2005 102:6704-6708; published ahead of print April 14, 2005, doi:10.1073/pnas.0408071102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Jens Aage Poulsen,
    • Gunnar Nyman,
    • and Peter J. Rossky

    Chemical Theory and Computation Special Feature: Static and dynamic quantum effects in molecular liquids: A linearized path integral description of water

    PNAS 2005 102:6709-6714; published ahead of print April 28, 2005, doi:10.1073/pnas.0408647102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Sara Bonella,
    • Daniel Montemayor,
    • and David F. Coker

    Chemical Theory and Computation Special Feature: Linearized path integral approach for calculating nonadiabatic time correlation functions

    PNAS 2005 102:6715-6719; published ahead of print April 4, 2005, doi:10.1073/pnas.0408326102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • C. P. Lawrence
    • and J. L. Skinner

    Chemical Theory and Computation Special Feature: Quantum corrections in vibrational and electronic condensed phase spectroscopy: Line shapes and echoes

    PNAS 2005 102:6720-6725; published ahead of print April 22, 2005, doi:10.1073/pnas.0408813102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Robert B. Best
    • and Gerhard Hummer

    Chemical Theory and Computation Special Feature: Reaction coordinates and rates from transition paths

    PNAS 2005 102:6732-6737; published ahead of print April 6, 2005, doi:10.1073/pnas.0408098102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Kyle J. Caspersen
    • and Emily A. Carter

    Chemical Theory and Computation Special Feature: Finding transition states for crystalline solid–solid phase transformations

    PNAS 2005 102:6738-6743; published ahead of print April 29, 2005, doi:10.1073/pnas.0408127102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Arindam Chakraborty
    • and Donald G. Truhlar

    Chemical Theory and Computation Special Feature: Quantum mechanical reaction rate constants by vibrational configuration interaction: The OH + H 2 →H 2 O + H reaction as a function of temperature

    PNAS 2005 102:6744-6749; published ahead of print March 17, 2005, doi:10.1073/pnas.0408048102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Chris Oostenbrink
    • and Wilfred F. van Gunsteren

    Chemical Theory and Computation Special Feature: Free energies of ligand binding for structurally diverse compounds

    PNAS 2005 102:6750-6754; published ahead of print March 14, 2005, doi:10.1073/pnas.0407404102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Bernd Ensing
    • and Michael L. Klein

    Chemical Theory and Computation Special Feature: Perspective on the reactions between F – and CH 3 CH 2 F: The free energy landscape of the E2 and S N 2 reaction channels

    PNAS 2005 102:6755-6759; published ahead of print April 29, 2005, doi:10.1073/pnas.0408094102
  • Physical Sciences - Chemistry - Biological Sciences - Chemical Theory and Computation Special Feature:
    • Hao Fan,
    • Alan E. Mark,
    • Jiang Zhu,
    • and Barry Honig

    Chemical Theory and Computation Special Feature: Comparative study of generalized Born models: Protein dynamics

    PNAS 2005 102:6760-6764; published ahead of print April 6, 2005, doi:10.1073/pnas.0408857102
  • Physical Sciences - Chemistry - Biological Sciences - Chemical Theory and Computation Special Feature:
    • Dietmar Paschek,
    • S. Gnanakaran,
    • and Angel E. Garcia

    Chemical Theory and Computation Special Feature: Simulations of the pressure and temperature unfolding of an α-helical peptide

    PNAS 2005 102:6765-6770; published ahead of print March 30, 2005, doi:10.1073/pnas.0408527102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Wonpil Im
    • and Charles L. Brooks, III

    Chemical Theory and Computation Special Feature: Interfacial folding and membrane insertion of designed peptides studied by molecular dynamics simulations

    PNAS 2005 102:6771-6776; published ahead of print April 28, 2005, doi:10.1073/pnas.0408135102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Tanya M. Raschke
    • and Michael Levitt

    Chemical Theory and Computation Special Feature: Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them

    PNAS 2005 102:6777-6782; published ahead of print May 2, 2005, doi:10.1073/pnas.0500225102
  • Physical Sciences - Chemistry - Biological Sciences - Chemical Theory and Computation Special Feature:
    • Elizabeth Villa,
    • Alexander Balaeff,
    • and Klaus Schulten

    Chemical Theory and Computation Special Feature: Structural dynamics of the lac repressor–DNA complex revealed by a multiscale simulation

    PNAS 2005 102:6783-6788; published ahead of print April 29, 2005, doi:10.1073/pnas.0409387102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Changbong Hyeon
    • and D. Thirumalai

    Chemical Theory and Computation Special Feature: Mechanical unfolding of RNA hairpins

    PNAS 2005 102:6789-6794; published ahead of print March 4, 2005, doi:10.1073/pnas.0408314102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Jiancong Xu
    • and Gregory A. Voth

    Chemical Theory and Computation Special Feature: Computer simulation of explicit proton translocation in cytochrome c oxidase: The D-pathway

    PNAS 2005 102:6795-6800; published ahead of print April 27, 2005, doi:10.1073/pnas.0408117102
  • Physical Sciences - Chemistry - Biological Sciences - Chemical Theory and Computation Special Feature:
    • Michael Andrec,
    • Anthony K. Felts,
    • Emilio Gallicchio,
    • and Ronald M. Levy

    Chemical Theory and Computation Special Feature: Protein folding pathways from replica exchange simulations and a kinetic network model

    PNAS 2005 102:6801-6806; published ahead of print March 30, 2005, doi:10.1073/pnas.0408970102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Kim F. Wong,
    • Tzvia Selzer,
    • Stephen J. Benkovic,
    • and Sharon Hammes-Schiffer

    Chemical Theory and Computation Special Feature: Impact of distal mutations on the network of coupled motions correlated to hydride transfer in dihydrofolate reductase

    PNAS 2005 102:6807-6812; published ahead of print April 5, 2005, doi:10.1073/pnas.0408343102
  • Physical Sciences - Chemistry - Biological Sciences - Chemical Theory and Computation Special Feature:
    • Richard J. Law,
    • Richard H. Henchman,
    • and J. Andrew McCammon

    Chemical Theory and Computation Special Feature: A gating mechanism proposed from a simulation of a human α7 nicotinic acetylcholine receptor

    PNAS 2005 102:6813-6818; published ahead of print April 27, 2005, doi:10.1073/pnas.0407739102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Jan Florián,
    • Myron F. Goodman,
    • and Arieh Warshel

    Chemical Theory and Computation Special Feature: Computer simulations of protein functions: Searching for the molecular origin of the replication fidelity of DNA polymerases

    PNAS 2005 102:6819-6824; published ahead of print April 29, 2005, doi:10.1073/pnas.0408173102
  • Physical Sciences - Chemistry - Chemical Theory and Computation Special Feature:
    • Hyung-June Woo
    • and Benoît Roux

    Chemical Theory and Computation Special Feature: Calculation of absolute protein–ligand binding free energy from computer simulations

    PNAS 2005 102:6825-6830; published ahead of print May 2, 2005, doi:10.1073/pnas.0409005102
  • Physical Sciences - Chemistry:
    • Guillaume Izzet,
    • Bénédicte Douziech,
    • Thierry Prangé,
    • Alain Tomas,
    • Ivan Jabin,
    • Yves Le Mest,
    • and Olivia Reinaud

    Calix[6]tren and copper(II): A third generation of funnel complexes on the way to redox calix-zymes

    PNAS 2005 102:6831-6836; published ahead of print May 2, 2005, doi:10.1073/pnas.0500240102

Computer Sciences

  • Physical Sciences - Computer Sciences - Biological Sciences - Neuroscience:
    • Ragini Verma,
    • Susumu Mori,
    • Dinggang Shen,
    • Paul Yarowsky,
    • Jiangyang Zhang,
    • and Christos Davatzikos

    Spatiotemporal maturation patterns of murine brain quantified by diffusion tensor MRI and deformation-based morphometry

    PNAS 2005 102:6978-6983; published ahead of print April 28, 2005, doi:10.1073/pnas.0407828102

Mathematics

  • Physical Sciences - Mathematics:
    • Z. Rudnick
    • and K. Soundararajan

    Lower bounds for moments of L -functions

    PNAS 2005 102:6837-6838; published ahead of print May 2, 2005, doi:10.1073/pnas.0501723102

Physics

  • Physical Sciences - Physics:
    • Emily E. Meyer,
    • Qi Lin,
    • Tue Hassenkam,
    • Emin Oroudjev,
    • and Jacob N. Israelachvili

    Origin of the long-range attraction between surfactant-coated surfaces

    PNAS 2005 102:6839-6842; published ahead of print April 29, 2005, doi:10.1073/pnas.0502110102

Social Sciences

Anthropology

  • Social Sciences - Anthropology:
    • E. A. Hammel

    Chayanov revisited: A model for the economics of complex kin units

    PNAS 2005 102:7043-7046; published ahead of print May 2, 2005, doi:10.1073/pnas.0501987102

Social Sciences

  • Social Sciences - Social Sciences:
    • James H. Fowler

    Altruistic punishment and the origin of cooperation

    PNAS 2005 102:7047-7049; published ahead of print April 27, 2005, doi:10.1073/pnas.0500938102

Biological Sciences

Applied Biological Sciences

  • Biological Sciences - Applied Biological Sciences:
    • Juan P. Liuzzi,
    • Louis A. Lichten,
    • Seth Rivera,
    • Raymond K. Blanchard,
    • Tolunay Beker Aydemir,
    • Mitchell D. Knutson,
    • Tomas Ganz,
    • and Robert J. Cousins

    Interleukin-6 regulates the zinc transporter Zip14 in liver and contributes to the hypozincemia of the acute-phase response

    PNAS 2005 102:6843-6848; published ahead of print April 29, 2005, doi:10.1073/pnas.0502257102

Biochemistry

  • Biological Sciences - Biochemistry:
    • Valerie Calabro,
    • Matthew D. Daugherty,
    • and Alan D. Frankel

    A single intermolecular contact mediates intramolecular stabilization of both RNA and protein

    PNAS 2005 102:6849-6854; published ahead of print April 27, 2005, doi:10.1073/pnas.0409282102
  • Biological Sciences - Biochemistry:
    • Navin Varadarajan,
    • Jongsik Gam,
    • Mark J. Olsen,
    • George Georgiou,
    • and Brent L. Iverson

    Engineering of protease variants exhibiting high catalytic activity and exquisite substrate selectivity

    PNAS 2005 102:6855-6860; published ahead of print May 2, 2005, doi:10.1073/pnas.0500063102
  • Biological Sciences - Biochemistry:
    • Wei Feng,
    • Jia-fu Long,
    • and Mingjie Zhang

    A unified assembly mode revealed by the structures of tetrameric L27 domain complexes formed by mLin-2/mLin-7 and Patj/Pals1 scaffold proteins

    PNAS 2005 102:6861-6866; published ahead of print April 29, 2005, doi:10.1073/pnas.0409346102
  • Biological Sciences - Biochemistry:
    • Kevin V. Kepple,
    • Jeffrey L. Boldt,
    • and Anca M. Segall

    Holliday junction-binding peptides inhibit distinct junction-processing enzymes

    PNAS 2005 102:6867-6872; published ahead of print May 2, 2005, doi:10.1073/pnas.0409496102

Biophysics

  • Biological Sciences - Biophysics - Chemical Theory and Computation Special Feature:
    • Hiroshi Fujisaki
    • and John E. Straub

    Chemical Theory and Computation Special Feature: Vibrational energy relaxation in proteins

    PNAS 2005 102:6726-6731; published ahead of print March 14, 2005, doi:10.1073/pnas.0409083102