Detalles de la búsqueda
1.
Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches.
J Chem Inf Model
; 63(5): 1413-1428, 2023 03 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36827465
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.
Comparative Perturbation-Based Modeling of the SARS-CoV-2 Spike Protein Binding with Host Receptor and Neutralizing Antibodies: Structurally Adaptable Allosteric Communication Hotspots Define Spike Sites Targeted by Global Circulating Mutations.
Biochemistry
; 60(19): 1459-1484, 2021 05 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-33900725
8.
Allosteric Control of Structural Mimicry and Mutational Escape in the SARS-CoV-2 Spike Protein Complexes with the ACE2 Decoys and Miniprotein Inhibitors: A Network-Based Approach for Mutational Profiling of Binding and Signaling.
J Chem Inf Model
; 61(10): 5172-5191, 2021 10 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-34551245
9.
Integrated Computational Approaches and Tools forAllosteric Drug Discovery.
Int J Mol Sci
; 21(3)2020 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-32013012
10.
Machine Learning Classification and Structure-Functional Analysis of Cancer Mutations Reveal Unique Dynamic and Network Signatures of Driver Sites in Oncogenes and Tumor Suppressor Genes.
J Chem Inf Model
; 58(10): 2131-2150, 2018 10 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-30253099
11.
Computational analysis of protein stability and allosteric interaction networks in distinct conformational forms of the SARS-CoV-2 spike D614G mutant: reconciling functional mechanisms through allosteric model of spike regulation.
J Biomol Struct Dyn
; 40(20): 9724-9741, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34060425
12.
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
13.
Dynamic Profiling of Binding and Allosteric Propensities of the SARS-CoV-2 Spike Protein with Different Classes of Antibodies: Mutational and Perturbation-Based Scanning Reveals the Allosteric Duality of Functionally Adaptable Hotspots.
J Chem Theory Comput
; 17(7): 4578-4598, 2021 Jul 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34138559
14.
Atomistic Simulations and In Silico Mutational Profiling of Protein Stability and Binding in the SARS-CoV-2 Spike Protein Complexes with Nanobodies: Molecular Determinants of Mutational Escape Mechanisms.
ACS Omega
; 6(40): 26354-26371, 2021 Oct 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-34660995
15.
Landscape-Based Mutational Sensitivity Cartography and Network Community Analysis of the SARS-CoV-2 Spike Protein Structures: Quantifying Functional Effects of the Circulating D614G Variant.
ACS Omega
; 6(24): 16216-16233, 2021 Jun 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-34179666
16.
Allosteric Regulation at the Crossroads of New Technologies: Multiscale Modeling, Networks, and Machine Learning.
Front Mol Biosci
; 7: 136, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-32733918
17.
Integration of Random Forest Classifiers and Deep Convolutional Neural Networks for Classification and Biomolecular Modeling of Cancer Driver Mutations.
Front Mol Biosci
; 6: 44, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-31245384
Resultados
1 -
17
de 17
1
Próxima >
>>