1. Computational analysis of dynamic allostery and control in the SARS-CoV-2 main protease

    This article has 2 authors:
    1. Igors Dubanevics
    2. Tom C. B. McLeish

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  2. High Throughput Designing and Mutational Mapping of RBD-ACE2 Interface Guide Non-Conventional Therapeutic Strategies for COVID-19

    This article has 4 authors:
    1. Aditya K. Padhi
    2. Parismita Kalita
    3. Kam Y. J. Zhang
    4. Timir Tripathi

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  3. Computational Study of the Ion and Water Permeation and Transport Mechanisms of the SARS-CoV-2 Pentameric E Protein Channel

    This article has 9 authors:
    1. Yipeng Cao
    2. Rui Yang
    3. Wei Wang
    4. Imshik Lee
    5. Ruiping Zhang
    6. Wenwen Zhang
    7. Jiana Sun
    8. Bo Xu
    9. Xiangfei Meng

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  4. Static all-atom energetic mappings of the SARS-Cov-2 spike protein and dynamic stability analysis of “Up” versus “Down” protomer states

    This article has 4 authors:
    1. Michael H. Peters
    2. Oscar Bastidas
    3. Daniel S. Kokron
    4. Christopher E. Henze

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  5. Local computational methods to improve the interpretability and analysis of cryo-EM maps

    This article has 9 authors:
    1. Satinder Kaur
    2. Josue Gomez-Blanco
    3. Ahmad A. Z. Khalifa
    4. Swathi Adinarayanan
    5. Ruben Sanchez-Garcia
    6. Daniel Wrapp
    7. Jason S. McLellan
    8. Khanh Huy Bui
    9. Javier Vargas

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  6. ACE2 coding variants in different populations and their potential impact on SARS-CoV-2 binding affinity

    This article has 4 authors:
    1. Fedaa Ali
    2. Menattallah Elserafy
    3. Mohamed H. Alkordi
    4. Muhamed Amin

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  7. Coarse-grained molecular simulations of the binding of the SARS-CoV-2 spike protein RBD to the ACE2 receptor

    This article has 3 authors:
    1. David De Sancho
    2. José A. Gavira
    3. Raul Pérez-Jiménez

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  8. Development and simulation of fully glycosylated molecular models of ACE2-Fc fusion proteins and their interaction with the SARS-CoV-2 spike protein binding domain

    This article has 7 authors:
    1. Austen Bernardi
    2. Yihan Huang
    3. Bradley Harris
    4. Yongao Xiong
    5. Somen Nandi
    6. Karen A. McDonald
    7. Roland Faller

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  9. Computational analysis on the ACE2-derived peptides for neutralizing the ACE2 binding to the spike protein of SARS-CoV-2

    This article has 5 authors:
    1. Cecylia S. Lupala
    2. Vikash Kumar
    3. Xuanxuan Li
    4. Xiao-dong Su
    5. Haiguang Liu

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  10. Catalytic cleavage of HEAT and subsequent covalent binding of the tetralone moiety by the SARS-CoV-2 main protease

    This article has 84 authors:
    1. Sebastian Günther
    2. Patrick Y. A. Reinke
    3. Dominik Oberthuer
    4. Oleksandr Yefanov
    5. Helen Ginn
    6. Susanne Meier
    7. Thomas J. Lane
    8. Kristina Lorenzen
    9. Luca Gelisio
    10. Wolfgang Brehm
    11. Illona Dunkel
    12. Martin Domaracky
    13. Sofiane Saouane
    14. Julia Lieske
    15. Christiane Ehrt
    16. Faisal Koua
    17. Alexandra Tolstikova
    18. Thomas A. White
    19. Michael Groessler
    20. Holger Fleckenstein
    21. Fabian Trost
    22. Marina Galchenkova
    23. Yaroslav Gevorkov
    24. Chufeng Li
    25. Salah Awel
    26. Ariana Peck
    27. P. Lourdu Xavier
    28. Miriam Barthelmess
    29. Frank Schlünzen
    30. Nadine Werner
    31. Hina Andaleeb
    32. Najeeb Ullah
    33. Sven Falke
    34. Bruno Alves Franca
    35. Martin Schwinzer
    36. Hévila Brognaro
    37. Brandon Seychell
    38. Henry Gieseler
    39. Diogo Melo
    40. Joanna I. Zaitseva-Kinneberg
    41. Brenna Norton-Baker
    42. Juraj Knoska
    43. Gisel Esperanza
    44. Aida Rahmani Mashhour
    45. Filip Guicking
    46. Vincent Hennicke
    47. Pontus Fischer
    48. Cromarte Rogers
    49. Diana C. F. Monteiro
    50. Johanna Hakanpää
    51. Jan Meyer
    52. Heshmat Noei
    53. Phil Gribbon
    54. Bernhard Ellinger
    55. Maria Kuzikov
    56. Markus Wolf
    57. Linlin Zhang
    58. Xinyuanyuan Sun
    59. Jonathan Pletzer-Zelgert
    60. Jan Wollenhaupt
    61. Christian Feiler
    62. Manfred Weiss
    63. Eike-Christian Schulz
    64. Pedram Mehrabi
    65. Christina Schmidt
    66. Robin Schubert
    67. Huijong Han
    68. Boris Krichel
    69. Yaiza Fernández-García
    70. Beatriz Escudero-Pérez
    71. Stephan Günther
    72. Dusan Turk
    73. Charlotte Uetrecht
    74. Tobias Beck
    75. Henning Tidow
    76. Ashwin Chari
    77. Andrea Zaliani
    78. Matthias Rarey
    79. Russell Cox
    80. Rolf Hilgenfeld
    81. Henry N. Chapman
    82. Arwen R. Pearson
    83. Christian Betzel
    84. Alke Meents

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