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82 ta ish

Ish: Into the Dynamics of Rotaxanes at Atomistic Resolution

  1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

    M Abraham, Teemu J. Murtola, Roland Schulz +4

    MaqolaOchiq kirish201541 iqtibos
    ABI

  2. Molecular dynamics with coupling to an external bath

    Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren +2

    MaqolaOchiq kirish198441 iqtibos
    ABI

  3. Polymorphic transitions in single crystals: A new molecular dynamics method

    Michele Parrinello, A. Rahman

    Maqola198131 iqtibos
    ABI

  4. Canonical sampling through velocity rescaling

    Giovanni Bussi, Davide Donadio, Michele Parrinello

    MaqolaOchiq kirish200727 iqtibos
    ABI

  5. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

    Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell +1

    Maqola19936 iqtibos
    ABI

  6. Development and testing of a general amber force field

    Junmei Wang, Romain M. Wolf, James W. Caldwell +2

    Maqola20045 iqtibos
    ABI

  7. PLUMED 2: New feathers for an old bird

    Gareth A. Tribello, Massimiliano Bonomi, Davide Branduardi +2

    Maqola20134 iqtibos
    ABI

  8. The Kolmogorov-Smirnov Test for Goodness of Fit

    Frank J. Massey

    Maqola19513 iqtibos
    ABI

  9. Promoting transparency and reproducibility in enhanced molecular simulations

    Massimiliano Bonomi, Mattia Bernetti, Andrea Cesari +79

    Maqola20193 iqtibos
    ABI

  10. Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

    Matteo Salvalaglio, Pratyush Tiwary, Michele Parrinello

    Maqola20143 iqtibos
    ABI

  11. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

    Alessandro Barducci, Giovanni Bussi, Michele Parrinello

    Maqola20083 iqtibos
    ABI

  12. From Metadynamics to Dynamics

    Pratyush Tiwary, Michele Parrinello

    Maqola20133 iqtibos
    ABI

  13. Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution

    Davide Bochicchio, Matteo Salvalaglio, Giovanni M. Pavan

    Maqola20173 iqtibos
    ABI

  14. How Defects Control the Out-of-Equilibrium Dissipative Evolution of a Supramolecular Tubule

    Davide Bochicchio, Supaporn Kwangmettatam, Tibor Kudernác +1

    Maqola20193 iqtibos
    ABI

  15. Molecular Factors Controlling the Isomerization of Azobenzenes in the Cavity of a Flexible Coordination Cage

    Luca Pesce, Claudio Perego, Angela B. Grommet +2

    Maqola20203 iqtibos
    ABI

  16. LINCS: A linear constraint solver for molecular simulations

    Berk Hess, Henk Bekker, Herman J. C. Berendsen +1

    Maqola19973 iqtibos
    ABI

  17. Putting Mechanically Interlocked Molecules (MIMs) to Work in Tomorrow’s World

    J. Fraser Stoddart

    Tahririyat maqolasi20142 iqtibos
    ABI

  18. Isokinetic Relationship, Isoequilibrium Relationship, and Enthalpy−Entropy Compensation

    Lei Liu, Qing‐Xiang Guo

    Sharh maqola20012 iqtibos
    ABI

  19. Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface

    Seung Soon Jang, Yun Hee Jang, Yong‐Hoon Kim +8

    Maqola20052 iqtibos
    ABI

  20. Entropic Contribution to the Retention of Nonspherical Particles in Field-Flow Fractionation

    Ronald Beckett, J. Calvin Giddings

    Maqola19972 iqtibos
    ABI

  21. Molecular Shuttles Based on Tetrathiafulvalene Units and 1,5‐Dioxynaphthalene Ring Systems

    Seogshin Kang, Scott A. Vignon, Hsian‐Rong Tseng +1

    Maqola20042 iqtibos
    ABI

  22. A large and distinct rotation of the myosin light chain domain occurs upon muscle contraction

    Josh E. Baker, Ingrid Brust‐Mascher, Sampath Ramachandran +2

    Maqola19982 iqtibos
    ABI

  23. The chemistry of the mechanical bond

    J. Fraser Stoddart

    Sharh maqola20092 iqtibos
    ABI

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

    Pratyush Tiwary, Vittorio Limongelli, Matteo Salvalaglio +1

    Maqola20152 iqtibos
    ABI

  25. Ground-State Thermodynamics of Bistable Redox-Active Donor–Acceptor Mechanically Interlocked Molecules

    Albert C. Fahrenbach, Carson J. Bruns, Dennis Cao +1

    Sharh maqola20122 iqtibos
    ABI