Biophysics

Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike RBD and human ACE2

1. Chen Chen
2. Veda Sheersh Boorla
3. Deepro Banerjee
4. Ratul Chowdhury
5. Victoria S. Cavener
6. Ruth H. Nissly
7. Abhinay Gontu
8. Nina R. Boyle
9. Kurt Vandegrift
10. Meera Surendran Nair
11. Suresh V. Kuchipudi
12. Costas D. Maranas

Reviewed by ScreenIT

AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations

1. Sara Capponi
2. Shangying Wang
3. Erik J. Navarro
4. Simone Bianco

Reviewed by ScreenIT

Computer Simulations of the interaction between SARS-CoV-2 spike glycoprotein and different surfaces

1. David C. Malaspina
2. Jordi Faraudo

Reviewed by ScreenIT

Modeling Substrate Coordination to Zn-Bound Angiotensin Converting Enzyme 2

1. Peter R. Fatouros
2. Urmi Roy
3. Shantanu Sur

Reviewed by ScreenIT

Biomechanical characterization of SARS-CoV-2 spike RBD and human ACE2 protein-protein interaction

1. Wenpeng Cao
2. Chuqiao Dong
3. Seonghan Kim
4. Decheng Hou
5. Wanbo Tai
6. Lanying Du
7. Wonpil Im
8. X. Frank Zhang

Reviewed by ScreenIT

Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives

1. Kangsa Amporndanai
2. Xiaoli Meng
3. Weijuan Shang
4. Zhenmig Jin
5. Michael Rogers
6. Yao Zhao
7. Zihe Rao
8. Zhi-Jie Liu
9. Haitao Yang
10. Leike Zhang
11. Paul M. O’Neill
12. S. Samar Hasnain

Reviewed by ScreenIT

Modeling of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Proteins by Machine Learning and Physics-Based Refinement

1. Lim Heo
2. Michael Feig

Reviewed by ScreenIT

N501Y mutation of spike protein in SARS-CoV-2 strengthens its binding to receptor ACE2

1. Fang Tian
2. Bei Tong
3. Liang Sun
4. Shengchao Shi
5. Bin Zheng
6. Zibin Wang
7. Xianchi Dong
8. Peng Zheng

• Curated by eLife

  Evaluation Summary:

  Tian et al. used a battery of biophysical techniques to compare wild-type SARS-CoV-2 with two variants (B.1.1.7 and B.1.351). The authors obtained evidence consistent with the receptor-binding domain (RBD) of the variants exhibiting higher affinity ACE2, providing a possible explanation for their higher transmission. However, the effects are modest, and further work will be needed to confirm that this difference explains the increased transmission of the variants. Despite the need for follow-up studies, the paper is among the first to show definitively that the N501Y mutation confers enhanced binding to ACE2.

  (This preprint has been reviewed by eLife. We include the public reviews from the reviewers here; the authors also receive private feedback with suggested changes to the manuscript. The reviewers remained anonymous to the authors.)

Reviewed by eLife, ScreenIT

Differential Dynamic Behavior of Prefusion Spike Proteins of SARS Coronaviruses 1 and 2

1. Vivek Govind Kumar
2. Dylan S Ogden
3. Ugochi H Isu
4. Adithya Polasa
5. James Losey
6. Mahmoud Moradi

Reviewed by ScreenIT

Perturbation of ACE2 Structural Ensembles by SARS-CoV-2 Spike Protein Binding

1. Arzu Uyar
2. Alex Dickson

Reviewed by ScreenIT