Suchergebnisse - "Agajanian, Steve"

PubPharm (26)

1

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

enthalten in: bioRxiv.org | 2023

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1

2

Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches

enthalten in: Journal of chemical information and modeling | 2023

von Agajanian, S. | Alshahrani, M. | Bai, F. | +2

3

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

enthalten in: bioRxiv.org | 2022

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1

4

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 Mediating Epistatic Effects and Communication with Allosteric Pockets

enthalten in: International journal of molecular sciences | 2022

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1

5

Interpretable Machine Learning Models for Molecular Design of Tyrosine Kinase Inhibitors Using Variational Autoencoders and Perturbation-Based Approach of Chemical Space Exploration

enthalten in: International journal of molecular sciences | 2022

von Krishnan, K. | Kassab, R. | Agajanian, S. | +1

6

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

enthalten in: bioRxiv.org | 2022

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1

7

Frustration-driven allosteric regulation and signal transmission in the SARS-CoV-2 spike omicron trimer structures : a crosstalk of the omicron mutation sites allosterically regulates tradeoffs of protein stability and conformational adaptability

enthalten in: Physical chemistry chemical physics : PCCP | 2022

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1

8

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

enthalten in: Biomolecules | 2022

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1

9

Landscape-Based Protein Stability Analysis and Network Modeling of Multiple Conformational States of the SARS-CoV-2 Spike D614G Mutant : Conformational Plasticity and Frustration-Induced Allostery as Energetic Drivers of Highly Transmissible Spike Variants

enthalten in: Journal of chemical information and modeling | 2022

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1

10

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 Effects of the Delta and Omicron Mutations

enthalten in: International journal of molecular sciences | 2022

von Verkhivker, G. | Agajanian, S. | Kassab, R. | +1