Detalles de la búsqueda
1.
Machine learning and protein allostery.
Trends Biochem Sci
; 48(4): 375-390, 2023 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-36564251
2.
ß-sheets mediate the conformational change and allosteric signal transmission between the AsLOV2 termini.
J Comput Chem
; 45(17): 1493-1504, 2024 Jun 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-38476039
3.
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
4.
Novel Allosteric Effectors Targeting Human Transcription Factor TEAD.
Int J Mol Sci
; 24(10)2023 May 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-37240355
5.
Integration of network models and evolutionary analysis into high-throughput modeling of protein dynamics and allosteric regulation: theory, tools and applications.
Brief Bioinform
; 21(3): 815-835, 2020 05 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-30911759
6.
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
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.
Phys Chem Chem Phys
; 24(29): 17723-17743, 2022 Jul 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-35839100
8.
Probing conformational landscapes and mechanisms of allosteric communication in the functional states of the ABL kinase domain using multiscale simulations and network-based mutational profiling of allosteric residue potentials.
J Chem Phys
; 157(24): 245101, 2022 Dec 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36586979
9.
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
10.
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
11.
Molecular Simulations and Network Modeling Reveal an Allosteric Signaling in the SARS-CoV-2 Spike Proteins.
J Proteome Res
; 19(11): 4587-4608, 2020 11 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-33006900
12.
Dynamic View of Allosteric Regulation in the Hsp70 Chaperones by J-Domain Cochaperone and Post-Translational Modifications: Computational Analysis of Hsp70 Mechanisms by Exploring Conformational Landscapes and Residue Interaction Networks.
J Chem Inf Model
; 60(3): 1614-1631, 2020 03 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-31935082
13.
Allosteric Mechanism of the Hsp90 Chaperone Interactions with Cochaperones and Client Proteins by Modulating Communication Spines of Coupled Regulatory Switches: Integrative Atomistic Modeling of Hsp90 Signaling in Dynamic Interaction Networks.
J Chem Inf Model
; 60(7): 3616-3631, 2020 07 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32519853
14.
Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 Mpro.
J Chem Inf Model
; 60(10): 5080-5102, 2020 10 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-32853525
15.
Comparative Dynamics and Functional Mechanisms of the CYP17A1 Tunnels Regulated by Ligand Binding.
J Chem Inf Model
; 60(7): 3632-3647, 2020 07 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32530640
16.
Interrogating Regulatory Mechanisms in Signaling Proteins by Allosteric Inhibitors and Activators: A Dynamic View Through the Lens of Residue Interaction Networks.
Adv Exp Med Biol
; 1163: 187-223, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-31707705
17.
Establishing Computational Approaches Towards Identifying Malarial Allosteric Modulators: A Case Study of Plasmodium falciparum Hsp70s.
Int J Mol Sci
; 20(22)2019 Nov 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-31717270
18.
Dynamics-based community analysis and perturbation response scanning of allosteric interaction networks in the TRAP1 chaperone structures dissect molecular linkage between conformational asymmetry and sequential ATP hydrolysis.
Biochim Biophys Acta Proteins Proteom
; 1866(8): 899-912, 2018 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-29684503
19.
Computational Analysis of Residue Interaction Networks and Coevolutionary Relationships in the Hsp70 Chaperones: A Community-Hopping Model of Allosteric Regulation and Communication.
PLoS Comput Biol
; 13(1): e1005299, 2017 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-28095400
20.
Functional Role and Hierarchy of the Intermolecular Interactions in Binding of Protein Kinase Clients to the Hsp90-Cdc37 Chaperone: Structure-Based Network Modeling of Allosteric Regulation.
J Chem Inf Model
; 58(2): 405-421, 2018 02 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-29432007