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There are 7675742 results for: content related to: Structural Control of Crystal Nuclei by an Eggshell Protein

  1. You have free access to this content
    Metadynamics

    Wiley Interdisciplinary Reviews: Computational Molecular Science

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

    Version of Record online : 18 FEB 2011, DOI: 10.1002/wcms.31

  2. 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

    Version of Record online : 6 MAR 2013, DOI: 10.1002/pssb.201248446

  3. 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

    Version of Record online : 15 APR 2011, DOI: 10.1002/jcc.21790

  4. 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

    Version of Record online : 29 MAR 2012, DOI: 10.1002/wcms.1103

  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

    Version of Record online : 10 MAR 2010, DOI: 10.1002/qua.22554

  7. 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

    Version of Record online : 31 JAN 2014, DOI: 10.1002/zaac.201300652

  8. 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

    Version of Record online : 8 JUN 2011, DOI: 10.1002/jcc.21842

  9. 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

    Version of Record online : 4 SEP 2008, DOI: 10.1002/pssb.200844219

  10. 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

    Version of Record online : 12 DEC 2007, DOI: 10.1002/prot.21852

  11. Rh1/γ-Al2O3 Single-Atom Catalysis of O2 Activation and CO Oxidation: Mechanism, Effects of Hydration, Oxidation State, and Cluster Size

    ChemCatChem

    Volume 5, Issue 7, July 2013, Pages: 1811–1821, Tushar K. Ghosh and Dr. Nisanth N. Nair

    Version of Record online : 12 MAR 2013, DOI: 10.1002/cctc.201200799

  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

    Version of Record online : 17 APR 2008, DOI: 10.1002/chem.200800085

  13. Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations

    ChemCatChem

    Volume 6, Issue 7, July 2014, Pages: 1906–1918, Dr. Jeroen Van der Mynsbrugge, Dr. Samuel L. C. Moors, Kristof De Wispelaere and Prof. Dr. Veronique Van Speybroeck

    Version of Record online : 11 JUN 2014, DOI: 10.1002/cctc.201402146

  14. 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

    Version of Record online : 6 MAY 2009, DOI: 10.1002/jcc.21305

  15. 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

    Version of Record online : 4 JUN 2014, DOI: 10.1002/chem.201304228

  16. Investigation of the Decomposition Mechanism of Lithium Bis(oxalate)borate (LiBOB) Salt in the Electrolyte of an Aprotic Li–O2 Battery

    Energy Technology

    Volume 2, Issue 4, April 2014, Pages: 348–354, Kah Chun Lau, Jun Lu, John Low, Du Peng, Huiming Wu, Hassan M. Albishri, D. Abd Al-Hady, Larry A. Curtiss and Khalil Amine

    Version of Record online : 13 MAR 2014, DOI: 10.1002/ente.201300164

  17. You have free access to this content
    ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level

    Journal of Computational Chemistry

    Volume 31, Issue 5, 15 April 2010, Pages: 1106–1116, Simone Marsili, Giorgio Federico Signorini, Riccardo Chelli, Massimo Marchi and Piero Procacci

    Version of Record online : 12 OCT 2009, DOI: 10.1002/jcc.21388

  18. The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

    Chemistry - A European Journal

    Volume 18, Issue 18, April 27, 2012, Pages: 5612–5619, Dr. Gábor Kovács, Dr. András Stirling, Prof. Dr. Agustí Lledós and Dr. Gregori Ujaque

    Version of Record online : 29 MAR 2012, DOI: 10.1002/chem.201102138

  19. 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

    Version of Record online : 27 NOV 2007, DOI: 10.1002/prot.21817

  20. Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform

    Journal of Computational Chemistry

    Volume 37, Issue 6, March 5, 2016, Pages: 614–622, Xiangda Peng, Yuebin Zhang, Huiying Chu and Guohui Li

    Version of Record online : 23 OCT 2015, DOI: 10.1002/jcc.24227