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/vufind/Search/Results?lookfor=%22Gupta%2C+Grace%22&type=Person&sort=year
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PubPharm (38)
1
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
enthalten in:
bioRxiv.org
| 2024
von
Verkhivker, G.
|
Alshahrani, M.
|
Gupta, G.
Wird geladen...
2
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
enthalten in:
bioRxiv.org
| 2024
von
Verkhivker, G.
|
Alshahrani, M.
|
Gupta, G.
| +2
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3
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
enthalten in:
bioRxiv.org
| 2024
von
Xiao, S.
|
Alshahrani, M.
|
Gupta, G.
| +2
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4
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
enthalten in:
International journal of molecular sciences
| 2024
von
Raisinghani, N.
|
Alshahrani, M.
|
Gupta, G.
| +1
Wird geladen...
5
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
enthalten in:
bioRxiv.org
| 2024
von
Raisinghani, N.
|
Alshahrani, M.
|
Gupta, G.
| +3
Wird geladen...
6
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
enthalten in:
bioRxiv : the preprint server for biology
| 2024
von
Raisinghani, N.
|
Alshahrani, M.
|
Gupta, G.
| +3
Wird geladen...
7
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
enthalten in:
Journal of chemical information and modeling
| 2024
von
Raisinghani, N.
|
Alshahrani, M.
|
Gupta, G.
| +3
Wird geladen...
8
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
enthalten in:
bioRxiv.org
| 2024
von
Raisinghani, N.
|
Alshahrani, M.
|
Gupta, G.
| +4
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9
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
enthalten in:
bioRxiv : the preprint server for biology
| 2024
von
Raisinghani, N.
|
Alshahrani, M.
|
Gupta, G.
| +4
Wird geladen...
10
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
enthalten in:
bioRxiv.org
| 2023
von
Raisinghani, N.
|
Alshahrani, M.
|
Gupta, G.
| +3
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Thema
15
Journal Article
10
570
10
Biology
10
spike protein, SARS-CoV-2
9
Spike Glycoprotein, Coronavirus
7
Angiotensin-Converting Enzyme 2
7
EC 3.4.17.23
7
Preprint
7
Research Support, Non-U.S. Gov't
6
SARS-CoV-2 spike protein
6
allosteric communications
5
ACE2 host receptor
5
molecular dynamics
5
protein stability
4
Omicron subvariants
4
binding energetics
4
network analysis
3
Antibodies, Viral
3
mutational scanning
2
ACE2 protein, human
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Erscheinungszeitraum
37
2020-
1
2010-2019
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38
Englisch
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