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There are 439 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. 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

  4. 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

  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. 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

  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. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

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

  14. 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

  15. 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

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

  16. 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

  17. 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

  18. Free-Energy Calculations with Metadynamics: Theory and Practice

    Reviews in Computational Chemistry Volume 28

    Giovanni Bussi, Davide Branduardi, Pages: 1–49, 2015

    Published Online : 1 MAY 2015, DOI: 10.1002/9781118889886.ch1

  19. Azulene-to-Naphthalene Rearrangement: The Car–Parrinello Metadynamics Method Explores Various Reaction Mechanisms

    ChemPhysChem

    Volume 5, Issue 10, October 18, 2004, Pages: 1558–1568, András Stirling, Marcella Iannuzzi, Alessandro Laio and Michele Parrinello

    Article first published online : 14 OCT 2004, DOI: 10.1002/cphc.200400063

  20. Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of ligand–receptor interactions

    Journal of Computational Chemistry

    Volume 35, Issue 11, 30 April 2014, Pages: 876–882, Anita Plazinska, Wojciech Plazinski and Krzysztof Jozwiak

    Article first published online : 24 FEB 2014, DOI: 10.1002/jcc.23563