R. Kassab

Atomistic Simulations and Network-Based Energetic Profiling of Binding and Allostery in the SARS-CoV-2 Spike Omicron BA.1, BA.1.1, BA.2 and BA.3 Subvariant Complexes with the Host Receptor: Revealing Hidden Functional Roles of the Binding Hotspots in Mediating Epistatic Effects and Long-Range Communication with Allosteric Pockets

This study uses atomistic simulations and network analysis to quantify binding energy hotspots and epistatic effects in Omicron subvariant RBD-ACE2 complexes.

Integrating Conformational Dynamics and Perturbation-Based Network Modeling for Mutational Profiling of Binding and Allostery in the SARS-CoV-2 Spike Variant Complexes with Antibodies: Balancing Local and Global Determinants of Mutational Escape Mechanisms

This study integrates conformational dynamics and perturbation-based network modeling to analyze mutational escape mechanisms in SARS-CoV-2 spike variants bound to antibodies.

Hierarchical Computational Modeling and Dynamic Network Analysis of Allosteric Regulation in the SARS-CoV-2 Spike Omicron Trimer Structures: Omicron Mutations Cooperate to Allosterically Control Balance of Protein Stability and Conformational Adaptability

This study uses computational modeling to analyze how Omicron mutations in the SARS-CoV-2 spike protein regulate structural stability and conformational adaptability through allosteric networks.

The Landscape-Based Protein Stability Analysis and Network Modeling of Multiple Conformational States of the SARS-CoV-2 Spike D614 Mutant: Conformational Plasticity and Frustration-Driven Allostery as Energetic Drivers of Highly Transmissible Spike Variant

This study analyzes the conformational dynamics and mutational sensitivity of the SARS-CoV-2 D614G spike mutant using simulations and network analysis, finding increased conformational adaptability and allosteric regulation.