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    Metadynamics

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 5, September/October 2011, Pages: 826–843, Alessandro Barducci, Massimiliano Bonomi and Michele Parrinello

    Article first published online : 18 FEB 2011, DOI: 10.1002/wcms.31

  2. Calculation of free energy landscapes: A histogram reweighted metadynamics approach

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2084–2096, Jens Smiatek and Andreas Heuer

    Article first published online : 15 APR 2011, DOI: 10.1002/jcc.21790

  3. New advances in metadynamics

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 5, September/October 2012, Pages: 771–779, Ludovico Sutto, Simone Marsili and Francesco Luigi Gervasio

    Article first published online : 29 MAR 2012, DOI: 10.1002/wcms.1103

  4. Methanol synthesis on ZnO from molecular dynamics

    physica status solidi (b)

    Volume 250, Issue 6, June 2013, Pages: 1174–1190, Johannes Frenzel, Janos Kiss, Nisanth N. Nair, Bernd Meyer and Dominik Marx

    Article first published online : 6 MAR 2013, DOI: 10.1002/pssb.201248446

  5. Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach

    Modern Methods of Crystal Structure Prediction

    Artem R. Oganov, Pages: 107–130, 2010

    Published Online : 25 NOV 2010, DOI: 10.1002/9783527632831.ch5

  6. Bias-exchange metadynamics applied to the study of chemical reactivity

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2299–2307, Rosa E. Bulo, Hans Van Schoot, Daniel Rohr and Carine Michel

    Article first published online : 10 MAR 2010, DOI: 10.1002/qua.22554

  7. Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics

    Journal of Computational Chemistry

    Volume 30, Issue 11, August 2009, Pages: 1615–1621, M. Bonomi, A. Barducci and M. Parrinello

    Article first published online : 6 MAY 2009, DOI: 10.1002/jcc.21305

  8. Atomic-resolution dissection of the energetics and mechanism of isomerization of hydrated ATP-Mg2+ through the SOMA string method

    Journal of Computational Chemistry

    Davide Branduardi, Fabrizio Marinelli and José D. Faraldo-Gómez

    Article first published online : 7 JUL 2015, DOI: 10.1002/jcc.23991

  9. Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide N-Acetylgalactosaminyltransferase 2

    Angewandte Chemie International Edition

    Volume 53, Issue 31, July 28, 2014, Pages: 8206–8210, Erandi Lira-Navarrete, Javier Iglesias-Fernández, Dr. Wesley F. Zandberg, Ismael Compañón, Yun Kong, Dr. Francisco Corzana, Prof. B. Mario Pinto, Prof. Henrik Clausen, Prof. Jesús M. Peregrina, Prof. David J. Vocadlo, Prof. Carme Rovira and Dr. Ramon Hurtado-Guerrero

    Article first published online : 20 JUN 2014, DOI: 10.1002/anie.201402781

  10. Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

    physica status solidi (b)

    Volume 245, Issue 12, December 2008, Pages: 2618–2629, Jörg Behler, Roman Martoňák, Davide Donadio and Michele Parrinello

    Article first published online : 4 SEP 2008, DOI: 10.1002/pssb.200844219

  11. Exploring the protein G helix free-energy surface by solute tempering metadynamics

    Proteins: Structure, Function, and Bioinformatics

    Volume 71, Issue 4, June 2008, Pages: 1647–1654, Carlo Camilloni, Davide Provasi, Guido Tiana and Ricardo A. Broglia

    Article first published online : 12 DEC 2007, DOI: 10.1002/prot.21852

  12. Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory

    Chemistry - A European Journal

    Volume 14, Issue 16, May 29, 2008, Pages: 4886–4898, Haydee Valdes, Vojtech Spiwok, Jan Rezac, David Reha, Ali G. Abo-Riziq, Mattanjah S. de Vries and Pavel Hobza

    Article first published online : 17 APR 2008, DOI: 10.1002/chem.200800085

  13. Formamide Hydrolysis in Alkaline Aqueous Solution: Insight from Ab Initio Metadynamics Calculations

    Angewandte Chemie International Edition

    Volume 45, Issue 18, April 28, 2006, Pages: 2893–2897, Jochen Blumberger, Bernd Ensing and Michael L. Klein

    Article first published online : 28 MAR 2006, DOI: 10.1002/anie.200600283

  14. Molecular Mechanism of a Hotdog-Fold Acyl-CoA Thioesterase

    Chemistry - A European Journal

    Volume 20, Issue 29, July 14, 2014, Pages: 9045–9051, Dr. David C. Cantu, Dr. Albert Ardèvol , Prof. Carme Rovira  and Prof. Peter J. Reilly

    Article first published online : 4 JUN 2014, DOI: 10.1002/chem.201304228

  15. Unbinding free energy of acetylcholinesterase bound oxime drugs along the gorge pathway from metadynamics-umbrella sampling investigation

    Proteins: Structure, Function, and Bioinformatics

    Volume 82, Issue 9, September 2014, Pages: 1799–1818, Arup K. Pathak and Tusar Bandyopadhyay

    Article first published online : 19 FEB 2014, DOI: 10.1002/prot.24533

  16. Novel Carbons: Habits and Oddities

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 640, Issue 5, April 2014, Pages: 681–688, Salah Eddine Boulfelfel, Daniele Selli and Stefano Leoni

    Article first published online : 31 JAN 2014, DOI: 10.1002/zaac.201300652

  17. A chirality-based metrics for free-energy calculations in biomolecular systems

    Journal of Computational Chemistry

    Volume 32, Issue 12, September 2011, Pages: 2627–2637, Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi and Michele Parrinello

    Article first published online : 8 JUN 2011, DOI: 10.1002/jcc.21842

  18. The Molecular Mechanism of Enzymatic Glycosyl Transfer with Retention of Configuration: Evidence for a Short-Lived Oxocarbenium-Like Species

    Angewandte Chemie International Edition

    Volume 50, Issue 46, November 11, 2011, Pages: 10897–10901, Albert Ardèvol and Prof. Carme Rovira

    Article first published online : 26 SEP 2011, DOI: 10.1002/anie.201104623

  19. Use of Metadynamics in the Design of isoDGR-Based αvβ3 Antagonists To Fine-Tune the Conformational Ensemble

    Angewandte Chemie International Edition

    Volume 50, Issue 8, February 18, 2011, Pages: 1832–1836, Dr. Andrea Spitaleri, Dr. Michela Ghitti, Dr. Silvia Mari, Luca Alberici, Dr. Catia Traversari, Dr. Gian-Paolo Rizzardi and Dr. Giovanna Musco

    Article first published online : 18 JAN 2011, DOI: 10.1002/anie.201007091

  20. CO escape from myoglobin with metadynamics simulations

    Proteins: Structure, Function, and Bioinformatics

    Volume 71, Issue 3, 15 May 2008, Pages: 1231–1236, Matteo Ceccarelli, Roberto Anedda, Mariano Casu and Paolo Ruggerone

    Article first published online : 27 NOV 2007, DOI: 10.1002/prot.21817