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1.
Artificial intelligence for nailfold capillaroscopy analyses - a proof of concept application in juvenile dermatomyositis.
Pediatr Res
; 95(4): 981-987, 2024 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-37993641
2.
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.
J Chem Inf Model
; 62(8): 1956-1978, 2022 04 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-35377633
3.
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.
Phys Chem Chem Phys
; 24(29): 17723-17743, 2022 Jul 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-35839100
4.
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.
Int J Mol Sci
; 23(8)2022 Apr 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-35457196
5.
Interpretable Machine Learning Models for Molecular Design of Tyrosine Kinase Inhibitors Using Variational Autoencoders and Perturbation-Based Approach of Chemical Space Exploration.
Int J Mol Sci
; 23(19)2022 Sep 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-36232566
6.
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.
Int J Mol Sci
; 23(19)2022 Sep 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-36232845
7.
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.
Biomolecules
; 12(7)2022 07 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-35883520
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