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There are 1347 results for: content related to: Metadynamics

  1. 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

  2. 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

  3. 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

  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. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

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

    Journal of Computational Chemistry

    Xiangda Peng, Yuebin Zhang, Huiying Chu and Guohui Li

    Article first published online : 23 OCT 2015, DOI: 10.1002/jcc.24227

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


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

    Article first published online : 12 MAR 2013, DOI: 10.1002/cctc.201200799

  15. 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

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


    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

    Article first published online : 11 JUN 2014, DOI: 10.1002/cctc.201402146

  17. 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

  18. The description of electronic processes inside proteins from Car–Parrinello molecular dynamics: chemical transformations

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 4, July/August 2013, Pages: 393–407, Carme Rovira

    Article first published online : 3 MAY 2013, DOI: 10.1002/wcms.1153

  19. 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

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    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

    Article first published online : 12 OCT 2009, DOI: 10.1002/jcc.21388