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Иш: Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification

  1. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Мақола199677 иқтибос
    ABI

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

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

    Мақола201530 иқтибос
    ABI

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

    Michele Parrinello, A. Rahman

    Мақола198127 иқтибос
    ABI

  4. Canonical sampling through velocity rescaling

    Giovanni Bussi, Davide Donadio, Michele Parrinello

    Мақола200723 иқтибос
    ABI

  5. Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

    Tom Darden, Darrin M. York, Lee G. Pedersen

    Мақола199316 иқтибос
    ABI

  6. Comparison of simple potential functions for simulating liquid water

    William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura +2

    Мақола198312 иқтибос
    ABI

  7. Oxidation destabilizes toxic amyloid beta peptide aggregation

    Jamoliddin Razzokov, Maksudbek Yusupov, Annemie Bogaerts

    Мақола201910 иқтибос
    ABI

  8. CHARMM36m: an improved force field for folded and intrinsically disordered proteins

    Jing Huang, Sarah Rauscher, Grzegorz Nawrocki +5

    Мақола20168 иқтибос
    ABI

  9. A hierarchical approach to all‐atom protein loop prediction

    Matthew P. Jacobson, David L. Pincus, Chaya S. Rapp +4

    Мақола20045 иқтибос
    ABI

  10. Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

    Jeremy R. Greenwood, David R. Calkins, Arron Sullivan +1

    Мақола20104 иқтибос
    ABI

  11. Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease

    Chunlong Ma, M. Sacco, Brett L. Hurst +8

    Мақола20204 иқтибос
    ABI

  12. OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

    Chao Lü, Chuanjie Wu, Delaram Ghoreishi +10

    Мақола20214 иқтибос
    ABI

  13. P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

    Berk Hess

    Мақола20073 иқтибос
    ABI

  14. CHARMM-GUI<i>Membrane Builder</i>toward realistic biological membrane simulations

    Emilia L. Wu, Xi Cheng, Sunhwan Jo +9

    Мақола20142 иқтибос
    ABI

  15. Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

    John C. Shelley, Anuradha Cholleti, Leah L. Frye +3

    Мақола20072 иқтибос
    ABI

  16. Mechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals Hotspot Residues

    Parthiban Marimuthu, Suresh Gorle, Karnati Konda Reddy

    Мақола20212 иқтибос
    ABI

  17. Teaching an old dog new tricks: Drug discovery by repositioning natural products and their derivatives

    Boshi Huang, Yan Zhang

    Шарҳ мақола20222 иқтибос
    ABI

  18. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
    ABI

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    ABI

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    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
    ABI

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    ABI

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    Бошқа1 иқтибос
    ABI

  25. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI