M. Alshahrani

Predicting Functional Conformational Ensembles and Binding Mechanisms of Convergent Evolution for SARS-CoV-2 Spike Omicron Variants Using AlphaFold2 Sequence Scanning Adaptations and Molecular Dynamics Simulations

This study uses AlphaFold2 and molecular dynamics to predict conformational ensembles and binding mechanisms of SARS-CoV-2 Omicron variants, showing agreement with experimental data.

Interpretable Atomistic Prediction and Functional Analysis of Conformational Ensembles and Allosteric States in Protein Kinases Using AlphaFold2 Adaptation with Randomized Sequence Scanning and Local Frustration Profiling

This study adapts AlphaFold2 to predict conformational ensembles and allosteric states of ABL kinase using sequence scanning and frustration profiling, revealing limitations in detecting low-populated inactive states.

Accurate Characterization of Conformational Ensembles and Binding Mechanisms of the SARS-CoV-2 Omicron BA.2 and BA.2.86 Spike Protein with the Host Receptor and Distinct Classes of Antibodies Using AlphaFold2-Augmented Integrative Computational Modeling

This study uses AlphaFold2 and molecular dynamics to analyze the structure, dynamics, and binding of SARS-CoV-2 Omicron BA.2.86 spike protein with ACE2 and antibodies, revealing key mutations that enhance immune evasion and ACE2 binding.

Examining Functional Linkages Between Conformational Dynamics, Protein Stability and Evolution of Cryptic Binding Pockets in the SARS-CoV-2 Omicron Spike Complexes with the ACE2 Host Receptor: Recombinant Omicron Variants Mediate Variability of Conserved Allosteric Sites and Binding Epitopes

This study uses simulations and analysis of SARS-CoV-2 Omicron variants to examine conformational dynamics, protein stability, and evolution of cryptic binding pockets in the spike complex with ACE2.

Ensemble-Based Modeling of the SARS-CoV-2 Omicron BA.1 and BA.2 Spike Trimers and Systematic Characterization of Cryptic Binding Pockets in Distinct Functional States : Emergence of Conformation-Sensitive and Variant-Specific Allosteric Binding Sites

Markov State Models and Perturbation-Based Approaches Reveal Distinct Dynamic Signatures and Hidden Allosteric Pockets in the Emerging SARS-Cov-2 Spike Omicron Variants Complexes with the Host Receptor: The Interplay of Dynamics and Convergent Evolution Modulates Allostery and Functional Mechanisms

This study uses computational methods to analyze conformational dynamics and allosteric pockets in SARS-CoV-2 Omicron variants bound to ACE2, revealing how convergent mutations influence immune escape and functional mechanisms.

Probing Conformational Landscapes of Binding and Allostery in the SARS-CoV-2 Omicron Variant Complexes Using Microsecond Atomistic Simulations and Perturbation-Based Profiling Approaches: Hidden Role of Omicron Mutations as Modulators of Allosteric Signaling and Epistatic Relationships

This study uses simulations and profiling to analyze how Omicron mutations affect binding, allostery, and thermodynamics in SARS-CoV-2 complexes with ACE2.

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 Models Reveal Epistatic Effects Modulating Compensatory Dynamic and Energetic Changes

This study uses computational models to analyze how mutations in SARS-CoV-2 Omicron variants balance protein stability and ACE2 binding through epistatic interactions and dynamic changes.

Coarse-Grained Molecular Simulations and Ensemble-Based Mutational Profiling of Protein Stability in the Different Functional Forms of the SARS-CoV-2 Spike Trimers : Balancing Stability and Adaptability in BA.1, BA.2 and BA.2.75 Variants

This study compares the stability and adaptability of BA.1, BA.2, and BA.2.75 SARS-CoV-2 spike trimers using simulations and mutational analysis, finding BA.2.75 to be the most stable.

New mechanisms of radioiodide uptake revealed via a novel high throughput drug screening approach in thyroid cancer

This study identifies FDA-approved drugs that enhance radioiodide uptake through non-canonical NIS processing pathways, revealing new therapeutic strategies for thyroid cancer.

Pseudomonas aeruginosa biofilms display carbohydrate ligands for CD206 and CD209 that interfere with their receptor function

This paper identifies CD206 and CD209 as receptors for Pseudomonas aeruginosa biofilm carbohydrates, showing they interfere with receptor function and may modulate immune responses.

Pharmacologically targeting a novel pathway of sodium iodide symporter trafficking to enhance radioiodine uptake

This study identifies ARF4 and VCP as regulators of NIS trafficking and shows FDA-approved VCP inhibitors enhance radioiodine uptake in thyroid cancer cells and mice.