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  1. 1
    Mapping the Dynamics Landscape of Conformational Transitions in Enzyme: The Adenylate Kinase Case

    Mapping the Dynamics Landscape of Conformational Transitions in Enzyme: The Adenylate Kinase Case by Dechang Li, Ming S. Liu, Baohua Ji

    Published 2015
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  2. 2
    Secondary Structure of Rat and Human Amylin across Force Fields

    Secondary Structure of Rat and Human Amylin across Force Fields by Kyle Q. Hoffmann, Michael McGovern, Chi‐cheng Chiu, Juan Pablo

    Published 2015
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  3. 3
    Specific Ion Binding at Phospholipid Membrane Surfaces

    Specific Ion Binding at Phospholipid Membrane Surfaces by Jing Yang, Carles Calero, Massimiliano Bonomi, Jordi Martı́

    Published 2015
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  4. 4
    Effects of oncogenic mutations on the conformational free-energy landscape of EGFR kinase

    Effects of oncogenic mutations on the conformational free-energy landscape of EGFR kinase by Ludovico Sutto, Francesco Luigi Gervasio

    Published 2013
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  5. 5
    On the use of orientational restraints and symmetry corrections in alchemical free energy calculations

    On the use of orientational restraints and symmetry corrections in alchemical free energy calculations by David L. Mobley, John D. Chodera, Ken A. Dill

    Published 2006
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  6. 6
    Addressing Open Questions about Phosphate Hydrolysis Pathways by Careful Free Energy Mapping

    Addressing Open Questions about Phosphate Hydrolysis Pathways by Careful Free Energy Mapping by B. Ram Prasad, Nikolay V. Plotnikov, Arieh Warshel

    Published 2012
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  7. 7
    Linking Well-Tempered Metadynamics Simulations with Experiments

    Linking Well-Tempered Metadynamics Simulations with Experiments by Alessandro Barducci, Massimiliano Bonomi, Michele Parrinello

    Published 2010
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  8. 8
    Conformational Characterization of Ipomotaosides and Their Recognition by COX-1 and 2

    Conformational Characterization of Ipomotaosides and Their Recognition by COX-1 and 2 by Pablo R. Arantes, Liana G. Sachett, Cedric Stephan Graebin, Hugo Verli

    Published 2014
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  9. 9
    Sampling protein motion and solvent effect during ligand binding

    Sampling protein motion and solvent effect during ligand binding by Vittorio Limongelli, Luciana Marinelli, Sandro Cosconati, Concettina La Motta, Stefania Sartini, Laura Mugnaini, Federico Da Settimo, Ettore Novellino, Michele Parrinello

    Published 2012
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  10. 10
    Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics

    Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics by Daniele Granata, Carlo Camilloni, Michele Vendruscolo, Alessandro Laio

    Published 2013
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  11. 11
    Atomistic Picture for the Folding Pathway of a Hybrid-1 Type Human Telomeric DNA G-quadruplex

    Atomistic Picture for the Folding Pathway of a Hybrid-1 Type Human Telomeric DNA G-quadruplex by Yunqiang Bian, Cheng Tan, Jun Wang, Yuebiao Sheng, Jian Zhang, Wei Wang

    Published 2014
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  12. 12
    Exploring Molecular Mechanisms of Ligand Recognition by Opioid Receptors with Metadynamics

    Exploring Molecular Mechanisms of Ligand Recognition by Opioid Receptors with Metadynamics by Davide Provasi, Andrea Bortolato, Marta Filizola

    Published 2009
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  13. 13
    Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

    Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations by Mauro Lapelosa, Emilio Gallicchio, Ronald M. Levy

    Published 2011
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  14. 14
    Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems

    Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems by Lianqing Zheng, Mengen Chen, Wei Yang

    Published 2008
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  15. 15
    Dissociation of minor groove binders from DNA: insights from metadynamics simulations

    Dissociation of minor groove binders from DNA: insights from metadynamics simulations by Attilio V. Vargiu, Paolo Ruggerone, Alessandra Magistrato, Paolo Carloni

    Published 2008
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  16. 16
    A Bias-Exchange Approach to Protein Folding

    A Bias-Exchange Approach to Protein Folding by Stefano Piana, Alessandro Laio

    Published 2007
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  17. 17
    From A to B in free energy space

    From A to B in free energy space by Davide Branduardi, Francesco Luigi Gervasio, Michele Parrinello

    Published 2007
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  18. 18
    Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps

    Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps by Pratyush Tiwary, Vittorio Limongelli, Matteo Salvalaglio, Michele Parrinello

    Published 2015
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  19. 19
    Funnel metadynamics as accurate binding free-energy method

    Funnel metadynamics as accurate binding free-energy method by Vittorio Limongelli, Massimiliano Bonomi, Michele Parrinello

    Published 2013
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  20. 20
    Making Structural Sense of Dimerization Interfaces of Delta Opioid Receptor Homodimers

    Making Structural Sense of Dimerization Interfaces of Delta Opioid Receptor Homodimers by Jennifer M. Johnston, Mahalaxmi Aburi, Davide Provasi, Andrea Bortolato, Eneko Urizar, Nevin A. Lambert, Jonathan A. Javitch, Marta Filizola

    Published 2011
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