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Abhilash Jayaraj
Abhilash Jayaraj
Dana Farber Cancer Institute, Harvard Medical School
Bestätigte E-Mail-Adresse bei dfci.harvard.edu
Titel
Zitiert von
Zitiert von
Jahr
Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures
D Kumar, K Kumari, A Jayaraj, V Kumar, RV Kumar, SK Dass, R Chandra, ...
Journal of Biomolecular Structure and Dynamics 39 (7), 2659-2672, 2021
1112021
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation
D Kumar, K Kumari, VK Vishvakarma, A Jayaraj, D Kumar, VK Ramappa, ...
Journal of Biomolecular Structure and Dynamics 39 (13), 4671-4685, 2021
572021
A theoretical model to study the interaction of erythro‐noscapines with nsP3 protease of Chikungunya virus
D Kumar, P Singh, A Jayaraj, V Kumar, K Kumari, R Patel
ChemistrySelect 4 (17), 4892-4900, 2019
352019
Development of a theoretical model for the inhibition of nsP3 of Chikungunya virus using pyranooxazoles
D Kumar, K Kumari, A Jayaraj, P Singh
Journal of Biomolecular Structure and Dynamics 38 (10), 3018-3034, 2020
332020
Trimethylamine-N-oxide switches from stabilizing nature: A mechanistic outlook through experimental techniques and molecular dynamics simulation
A Rani, A Jayaraj, B Jayaram, V Pannuru
Scientific Reports 6 (1), 23656, 2016
332016
Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV
P Singh, D Kumar, VK Vishvakarma, P Yadav, A Jayaraj, K Kumari
Heliyon 5 (12), 2019
282019
Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches
C Gorgulla, A Jayaraj, K Fackeldey, H Arthanari
Current opinion in chemical biology 69, 102156, 2022
252022
In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation
D Kumar, MK Meena, K Kumari, R Patel, A Jayaraj, P Singh
Heliyon 6 (8), 2020
242020
Selective docking of pyranooxazoles against nsP2 of CHIKV eluted through isothermally and non‐isothermally MD simulations
D Kumar, P Singh, A Jayaraj, V Kumar, K Kumari, R Chandra, ...
ChemistrySelect 5 (14), 4210-4220, 2020
202020
Allosterically coupled multisite binding of testosterone to human serum albumin
A Jayaraj, HA Schwanz, DJ Spencer, S Bhasin, JA Hamilton, B Jayaram, ...
Endocrinology 162 (2), bqaa199, 2021
162021
Stimulation of heat shock protein 90 chaperone function through binding of a novobiocin analog KU-32
BK Chatterjee, A Jayaraj, V Kumar, B Blagg, RE Davis, B Jayaram, ...
Journal of Biological Chemistry 294 (16), 6450-6467, 2019
122019
Designed thiazolidines: an arsenal for the inhibition of nsP3 of CHIKV using molecular docking and MD simulations
MK Meena, D Kumar, A Jayaraj, A Kumar, K Kumari, LM Katata-Seru, ...
Journal of Biomolecular Structure and Dynamics 40 (4), 1607-1616, 2022
102022
Estradiol induces allosteric coupling and partitioning of sex-hormone-binding globulin monomers among conformational states
R Jasuja, D Spencer, A Jayaraj, L Peng, M Krishna, B Lawney, P Patel, ...
Iscience 24 (6), 2021
102021
A computational strategy for therapeutic development against superoxide dismutase (SOD1) amyloid formation: effect of polyphenols on the various events in the aggregation pathway
S Sharma, VR Tomar, A Jayaraj, S Deep
Physical Chemistry Chemical Physics 25 (8), 6232-6246, 2023
42023
A comprehensive automated computer-aided discovery pipeline from genomes to hit molecules
R Bhat, R Kaushik, A Singh, D DasGupta, A Jayaraj, A Soni, A Shandilya, ...
Chemical Engineering Science 222, 115711, 2020
32020
Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer–Nanoparticle Hybrid Systems
P Khan, R Kaushik, A Jayaraj
ACS omega 7 (51), 47567-47586, 2022
22022
An overview of protein–ligand docking and scoring algorithms
R Bhat, A Jayaraj, A Soni, B Jayaram
PROTEIN INTERACTIONS: Computational Methods, Analysis and Applications, 371-398, 2020
22020
Development of a Web-Server for Identification of Common Lead Molecules for Multiple Protein Targets
A Jayaraj, R Bhat, A Pathak, M Singh, B Jayaram
Multi-Target Drug Design Using Chem-Bioinformatic Approaches, 487-504, 2019
22019
In silico study of interaction of (ZnO)12 nanocluster to glucose oxidase-FAD in absence and presence of glucose
AK Verma, S Sharma, A Jayaraj, S Deep
Journal of Biomolecular Structure and Dynamics 41 (24), 15234-15242, 2023
12023
Ergothioneine boosts mitochondrial respiration and exercise performance via direct activation of MPST
HG Sprenger, MJ Mittenbuehler, Y Sun, JG Van Vranken, S Schindler, ...
bioRxiv, 2024.04. 10.588849, 2024
2024
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