Journal of Computational Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

Cover image for Journal of Computational Chemistry

Special Issue: Recent Advances in Computational Biological Chemistry

15 January 2002

Volume 23, Issue 1

Pages 1–197

Issue edited by: Harold A. Scheraga

    1. Free-energy component analysis of 40 protein–DNA complexes: A consensus view on the thermodynamics of binding at the molecular level (pages 1–14)

      B. Jayaram, K. McConnell, S. B. Dixit, A. Das and D. L. Beveridge

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.10009

    2. Computational alanine scanning of the 1:1 human growth hormone–receptor complex (pages 15–27)

      Shuanghong Huo, Irina Massova and Peter A. Kollman

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1153

    3. Evolution of physics-based methodology for exploring the conformational energy landscape of proteins (pages 28–34)

      Harold A. Scheraga, Jaroslaw Pillardy, Adam Liwo, Jooyoung Lee, Cezary Czaplewski, Daniel R. Ripoll, William J. Wedemeyer and Yelena A. Arnautova

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1154

    4. Predicted solution structure of zymogen human coagulation FVII (pages 35–47)

      Lalith Perera, Thomas A. Darden and Lee G. Pedersen

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1155

    5. Simulating enzyme reactions: Challenges and perspectives (pages 48–58)

      Martin J. Field

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1156

    6. Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase (pages 59–76)

      Maricel Torrent, Djamaladdin G. Musaev, Harold Basch and Keiji Morokuma

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1157

    7. The elastic net algorithm and protein structure prediction (pages 77–83)

      Keith D. Ball, Burak Erman and Ken A. Dill

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1158

    8. Transition state docking: A probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis (pages 84–95)

      Dean J. Tantillo and K. N. Houk

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.10019

    9. Combined QM/MM study of the opsin shift in bacteriorhodopsin (pages 96–105)

      Ramkumar Rajamani and Jiali Gao

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1159

    10. Theoretical calculation of the coiled-coil stability in water in the context of its possible use as a molecular rack (pages 106–110)

      Marek Orzechowski, Piotr Cieplak and Lucjan Piela

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.10020

    11. Maximum feasibility guideline in the design and analysis of protein folding potentials (pages 111–118)

      Jaroslaw Meller, Michael Wagner and Ron Elber

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.10014

    12. Dynamics of large proteins through hierarchical levels of coarse-grained structures (pages 119–127)

      Pemra Doruker, Robert L. Jernigan and Ivet Bahar

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1160

    13. Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects (pages 128–137)

      Walter Rocchia, Sundaram Sridharan, Anthony Nicholls, Emil Alexov, Alessandro Chiabrera and Barry Honig

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1161

    14. Folding funnels: The key to robust protein structure prediction (pages 138–146)

      Corey Hardin, Michael P. Eastwood, Michael Prentiss, Z. Luthey-Schulten and Peter G. Wolynes

      Article first published online: 14 NOV 2001 | DOI: 10.1002/jcc.1162

    15. Identifying native-like protein structures using physics-based potentials (pages 147–160)

      Brian N. Dominy and Charles L. Brooks, III

      Article first published online: 16 NOV 2001 | DOI: 10.1002/jcc.10018

    16. Is there a unique melting temperature for two-state proteins? (pages 161–165)

      D. K. Klimov and D. Thirumalai

      Article first published online: 16 NOV 2001 | DOI: 10.1002/jcc.10005

    17. Polymer collapse, protein folding, and the percolation threshold (pages 166–171)

      Hagai Meirovitch

      Article first published online: 16 NOV 2001 | DOI: 10.1002/jcc.1163

    18. Computation of the physio-chemical properties and data mining of large molecular collections (pages 172–183)

      Ailan Cheng, David J. Diller, Steven L. Dixon, William J. Egan, George Lauri and Kenneth M. Merz Jr.

      Article first published online: 16 NOV 2001 | DOI: 10.1002/jcc.1164

    19. Qmd-plot: A graphical utility for rapid preliminary analysis of time series of fluctuating data, developed in the context of molecular dynamics simulations (pages 184–188)

      Sam Kalat, Geoff Mann and Jan Hermans

      Article first published online: 16 NOV 2001 | DOI: 10.1002/jcc.10021

    20. Docking of small ligands to low-resolution and theoretically predicted receptor structures (pages 189–197)

      Marek Wojciechowski and Jeffrey Skolnick

      Article first published online: 16 NOV 2001 | DOI: 10.1002/jcc.1165

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