Spike deep mutational scanning helps predict success of SARS-CoV-2 clades

B Dadonaite, J Brown, TE McMahon, AG Farrell… - Nature, 2024 - nature.com
SARS-CoV-2 variants acquire mutations in the spike protein that promote immune evasion
and affect other properties that contribute to viral fitness, such as ACE2 receptor binding and …

Exploring and learning the universe of protein allostery using artificial intelligence augmented biophysical and computational approaches

S Agajanian, M Alshahrani, F Bai, P Tao… - Journal of chemical …, 2023 - ACS Publications
Allosteric mechanisms are commonly employed regulatory tools used by proteins to
orchestrate complex biochemical processes and control communications in cells. The …

Interaction of SARS-CoV-2 with host cells and antibodies: experiment and simulation

H Nguyen, HL Nguyen, PD Lan, NQ Thai… - Chemical Society …, 2023 - pubs.rsc.org
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of
the devastating global COVID-19 pandemic announced by WHO in March 2020. Through …

[HTML][HTML] AlphaFold2 Modeling and Molecular Dynamics Simulations of the Conformational Ensembles for the SARS-CoV-2 Spike Omicron JN. 1, KP. 2 and KP. 3 …

N Raisinghani, M Alshahrani, G Gupta, G Verkhivker - Viruses, 2024 - mdpi.com
The most recent wave of SARS-CoV-2 Omicron variants descending from BA. 2 and BA.
2.86 exhibited improved viral growth and fitness due to convergent evolution of functional …

SARS-CoV-2 spike opening dynamics and energetics reveal the individual roles of glycans and their collective impact

YT Pang, A Acharya, DL Lynch, A Pavlova… - Communications …, 2022 - nature.com
The trimeric spike (S) glycoprotein, which protrudes from the SARS-CoV-2 viral envelope,
binds to human ACE2, initiated by at least one protomer's receptor binding domain (RBD) …

Balancing functional tradeoffs between protein stability and ACE2 binding in the SARS-CoV-2 omicron BA. 2, BA. 2.75 and XBB lineages: dynamics-based network …

G Verkhivker, M Alshahrani, G Gupta - Viruses, 2023 - mdpi.com
Evolutionary and functional studies suggested that the emergence of the Omicron variants
can be determined by multiple fitness trade-offs including the immune escape, binding …

Markov State Models and Perturbation-Based Approaches Reveal Distinct Dynamic Signatures and Hidden Allosteric Pockets in the Emerging SARS-Cov-2 Spike …

S **ao, M Alshahrani, G Gupta, P Tao… - Journal of chemical …, 2023 - ACS Publications
The new generation of SARS-CoV-2 Omicron variants displayed a significant growth
advantage and increased viral fitness by acquiring convergent mutations, suggesting that …

GENESIS 2.1: High-performance molecular dynamics software for enhanced sampling and free-energy calculations for atomistic, coarse-grained, and quantum …

J Jung, K Yagi, C Tan, H Oshima, T Mori… - The Journal of …, 2024 - ACS Publications
GENeralized-Ensemble SImulation System (GENESIS) is a molecular dynamics (MD)
software developed to simulate the conformational dynamics of a single biomolecule, as …

Full-spike deep mutational scanning helps predict the evolutionary success of SARS-CoV-2 clades

B Dadonaite, J Brown, TE McMahon, AG Farrell… - biorxiv, 2023 - pmc.ncbi.nlm.nih.gov
SARS-CoV-2 variants acquire mutations in spike that promote immune evasion and impact
other properties that contribute to viral fitness such as ACE2 receptor binding and cell entry …

AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA. 2.86 Spike Protein with …

N Raisinghani, M Alshahrani, G Gupta… - Journal of Chemical …, 2024 - ACS Publications
The latest wave of SARS-CoV-2 Omicron variants displayed a growth advantage and
increased viral fitness through convergent evolution of functional hotspots that work …