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1.
AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape.
J Chem Inf Model
; 64(5): 1657-1681, 2024 Mar 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-38373700
2.
Ensemble-Based Mutational Profiling and Network Analysis of the SARS-CoV-2 Spike Omicron XBB Lineages for Interactions with the ACE2 Receptor and Antibodies: Cooperation of Binding Hotspots in Mediating Epistatic Couplings Underlies Binding Mechanism and Immune Escape.
Int J Mol Sci
; 25(8)2024 Apr 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-38673865
3.
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.
bioRxiv
; 2024 Apr 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-38617283
4.
AlphaFold2 Predictions of Conformational Ensembles and Atomistic Simulations of the SARS-CoV-2 Spike XBB Lineages Reveal Epistatic Couplings between Convergent Mutational Hotspots that Control ACE2 Affinity.
J Phys Chem B
; 128(19): 4696-4715, 2024 May 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-38696745
5.
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.
bioRxiv
; 2024 Feb 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-38496487
6.
Prediction of Conformational Ensembles and Structural Effects of State-Switching Allosteric Mutants in the Protein Kinases Using Comparative Analysis of AlphaFold2 Adaptations with Sequence Masking and Shallow Subsampling.
bioRxiv
; 2024 May 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-38798650
7.
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.
bioRxiv
; 2023 Nov 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-38045395
8.
AlphaFold2-Enabled Atomistic Modeling of Epistatic Binding Mechanisms for the SARS-CoV-2 Spike Omicron XBB.1.5, EG.5 and FLip Variants: Convergent Evolution Hotspots Cooperate to Control Stability and Conformational Adaptability in Balancing ACE2 Binding and Antibody Resistance.
bioRxiv
; 2023 Dec 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-38168257
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