1. Molecular dynamics analysis of a flexible loop at the binding interface of the SARS‐CoV ‐2 spike protein receptor‐binding domain

    This article has 6 authors:
    1. Jonathan K. Williams
    2. Baifan Wang
    3. Andrew Sam
    4. Cody L. Hoop
    5. David A. Case
    6. Jean Baum

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  2. Design of a highly thermotolerant, immunogenic SARS-CoV-2 spike fragment

    This article has 22 authors:
    1. Sameer Kumar Malladi
    2. Randhir Singh
    3. Suman Pandey
    4. Savitha Gayathri
    5. Kawkab Kanjo
    6. Shahbaz Ahmed
    7. Mohammad Suhail Khan
    8. Parismita Kalita
    9. Nidhi Girish
    10. Aditya Upadhyaya
    11. Poorvi Reddy
    12. Ishika Pramanick
    13. Munmun Bhasin
    14. Shailendra Mani
    15. Sankar Bhattacharyya
    16. Jeswin Joseph
    17. Karthika Thankamani
    18. V. Stalin Raj
    19. Somnath Dutta
    20. Ramandeep Singh
    21. Gautham Nadig
    22. Raghavan Varadarajan

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  3. Computational optimization of the SARS-CoV-2 receptor-binding-motif affinity for human ACE2

    This article has 2 authors:
    1. Savvas Polydorides
    2. Georgios Archontis

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  4. Temperature effect on the SARS-CoV-2: A molecular dynamics study of the spike homotrimeric glycoprotein

    This article has 5 authors:
    1. Didac Martí
    2. Juan Torras
    3. Oscar Bertran
    4. Pau Turon
    5. Carlos Alemán

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  5. The SARS-CoV-2 Spike variant D614G favors an open conformational state

    This article has 6 authors:
    1. Rachael A. Mansbach
    2. Srirupa Chakraborty
    3. Kien Nguyen
    4. David C. Montefiori
    5. Bette Korber
    6. S. Gnanakaran

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  6. A Tethered Ligand Assay to Probe the SARS-CoV-2 ACE2 Interaction under Constant Force

    This article has 7 authors:
    1. Magnus S. Bauer
    2. Sophia Gruber
    3. Lukas F. Milles
    4. Thomas Nicolaus
    5. Leonard C. Schendel
    6. Hermann E. Gaub
    7. Jan Lipfert

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  7. Molecular dynamics and in silico mutagenesis on the reversible inhibitor-bound SARS-CoV-2 main protease complexes reveal the role of lateral pocket in enhancing the ligand affinity

    This article has 6 authors:
    1. Ying Li Weng
    2. Shiv Rakesh Naik
    3. Nadia Dingelstad
    4. Miguel R. Lugo
    5. Subha Kalyaanamoorthy
    6. Aravindhan Ganesan

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  8. Allosteric Inhibition of the SARS‐CoV‐2 Main Protease: Insights from Mass Spectrometry Based Assays**

    This article has 11 authors:
    1. Tarick J. El‐Baba
    2. Corinne A. Lutomski
    3. Anastassia L. Kantsadi
    4. Tika R. Malla
    5. Tobias John
    6. Victor Mikhailov
    7. Jani R. Bolla
    8. Christopher J. Schofield
    9. Nicole Zitzmann
    10. Ioannis Vakonakis
    11. Carol V. Robinson

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  9. Computational modeling of protein conformational changes - Application to the opening SARS-CoV-2 spike

    This article has 4 authors:
    1. Anna Kucherova
    2. Selma Strango
    3. Shahar Sukenik
    4. Maxime Theillard

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  10. Characterization of Structural and Energetic Differences between Conformations of the SARS-CoV-2 Spike Protein

    This article has 5 authors:
    1. Rodrigo A. Moreira
    2. Horacio V. Guzman
    3. Subramanian Boopathi
    4. Joseph L. Baker
    5. Adolfo B. Poma

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