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  1. Expanding automated multiconformer ligand modeling to macrocycles and fragments

    This article has 9 authors:
    1. Jessica Flowers
    2. Nathaniel Echols
    3. Galen J Correy
    4. Priyadarshini Jaishankar
    5. Takaya Togo
    6. Adam R Renslo
    7. Henry van den Bedem
    8. James S Fraser
    9. Stephanie A Wankowicz
    This article has been curated by 1 group:
    • Curated by eLife

      eLife Assessment

      The work presents a valuable extension of qFit-ligand, a computational method for modeling conformational heterogeneity of ligands in X-ray crystallography and cryo-EM density maps. The authors provide solid evidence of improved capabilities through careful validation against the previous version, particularly in expanding ligand sampling within conformational space. Such improvements suggest practical utility for challenging applications, including macrocyclic compound modeling and crystallographic drug fragment screening.

    Reviewed by Arcadia Science, eLife

    This article has 11 evaluationsAppears in 2 listsLatest version Latest activity
  2. De novo design of miniprotein agonists and antagonists targeting G protein-coupled receptors

    This article has 46 authors:
    1. Edin Muratspahić
    2. David Feldman
    3. David E. Kim
    4. Xiangli Qu
    5. Ana-Maria Bratovianu
    6. Paula Rivera-Sánchez
    7. Federica Dimitri
    8. Jason Cao
    9. Brian P. Cary
    10. Matthew J. Belousoff
    11. Peter Keov
    12. Qingchao Chen
    13. Yue Ren
    14. Justyn Fine
    15. Isaac Sappington
    16. Thomas Schlichthaerle
    17. Jason Z. Zhang
    18. Arvind Pillai
    19. Ljubica Mihaljević
    20. Magnus Bauer
    21. Susana Vázquez Torres
    22. Amir Motmaen
    23. Gyu Rie Lee
    24. Long Tran
    25. Xinru Wang
    26. Inna Goreshnik
    27. Dionne K. Vafeados
    28. Justin E. Svendsen
    29. Parisa Hosseinzadeh
    30. Nicolai Lindegaard
    31. Matthäus Brandt
    32. Yann Waltenspühl
    33. Kristine Deibler
    34. Luke Oostdyk
    35. William Cao
    36. Lakshmi Anantharaman
    37. Lance Stewart
    38. Lauren Halloran
    39. Jamie B. Spangler
    40. Patrick M. Sexton
    41. Bryan L. Roth
    42. Brian E. Krumm
    43. Denise Wootten
    44. Christopher G. Tate
    45. Christoffer Norn
    46. David Baker

    Reviewed by Arcadia Science

    This article has 2 evaluationsAppears in 2 listsLatest version Latest activity