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56 ta ish

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

  1. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

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

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

    Maqola201530 iqtibos
    ABI

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

    Michele Parrinello, A. Rahman

    Maqola198127 iqtibos
    ABI

  4. Canonical sampling through velocity rescaling

    Giovanni Bussi, Davide Donadio, Michele Parrinello

    Maqola200723 iqtibos
    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

    Maqola199316 iqtibos
    ABI

  6. Comparison of simple potential functions for simulating liquid water

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

    Maqola198312 iqtibos
    ABI

  7. Oxidation destabilizes toxic amyloid beta peptide aggregation

    Jamoliddin Razzokov, Maksudbek Yusupov, Annemie Bogaerts

    Maqola201910 iqtibos
    ABI

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

    Jing Huang, Sarah Rauscher, Grzegorz Nawrocki +5

    Maqola20168 iqtibos
    ABI

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

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

    Maqola20045 iqtibos
    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

    Maqola20104 iqtibos
    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

    Maqola20204 iqtibos
    ABI

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

    Chao Lü, Chuanjie Wu, Delaram Ghoreishi +10

    Maqola20214 iqtibos
    ABI

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

    Berk Hess

    Maqola20073 iqtibos
    ABI

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

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

    Maqola20142 iqtibos
    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

    Maqola20072 iqtibos
    ABI

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

    Parthiban Marimuthu, Suresh Gorle, Karnati Konda Reddy

    Maqola20212 iqtibos
    ABI

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

    Boshi Huang, Yan Zhang

    Sharh maqola20222 iqtibos
    ABI

  18. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  19. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  20. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  21. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  22. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  23. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  24. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI