| Probing mechanisms of binding and allostery in the SARS-CoV-2 spike omicron variant complexes with the host receptor: revealing functional roles of the binding hotspots in … G Verkhivker, S Agajanian, R Kassab, K Krishnan International Journal of Molecular Sciences 23 (19), 11542, 2022 | 16 | 2022 |
| Computer Simulations and Network-Based Profiling of Binding and Allosteric Interactions of SARS-CoV-2 Spike Variant Complexes and the Host Receptor: Dissecting the Mechanistic … G Verkhivker, S Agajanian, R Kassab, K Krishnan International Journal of Molecular Sciences 23 (8), 4376, 2022 | 15 | 2022 |
| Frustration-driven allosteric regulation and signal transmission in the SARS-CoV-2 spike omicron trimer structures: A crosstalk of the omicron mutation sites allosterically … GM Verkhivker, S Agajanian, R Kassab, K Krishnan Physical Chemistry Chemical Physics 24 (29), 17723-17743, 2022 | 8 | 2022 |
| Interpretable Machine Learning Models for Molecular Design of Tyrosine Kinase Inhibitors Using Variational Autoencoders and Perturbation-Based Approach of Chemical Space … K Krishnan, R Kassab, S Agajanian, G Verkhivker International Journal of Molecular Sciences 23 (19), 11262, 2022 | 6 | 2022 |
| Landscape-based protein stability analysis and network modeling of multiple conformational states of the SARS-CoV-2 Spike D614G mutant: conformational plasticity and … GM Verkhivker, S Agajanian, R Kassab, K Krishnan Journal of Chemical Information and Modeling 62 (8), 1956-1978, 2022 | 5 | 2022 |
| Integrating Conformational Dynamics and Perturbation-Based Network Modeling for Mutational Profiling of Binding and Allostery in the SARS-CoV-2 Spike Variant Complexes with … G Verkhivker, S Agajanian, R Kassab, K Krishnan Biomolecules 12 (7), 964, 2022 | | 2022 |
| Hierarchical Computational Modeling and Dynamic Network Analysis of Allosteric Regulation in the SARS-CoV-2 Spike Omicron Trimer Structures: Omicron Mutations Cooperate to … GM Verkhivker, S Agajanian, R Kassab, K Krishnan bioRxiv, 2022.04. 11.487920, 2022 | | 2022 |
