Molecular dynamics simulation of protein and protein–ligand complexes
R Shukla, T Tripathi - Computer-aided drug design, 2020 - Springer
Biomacromolecules, including proteins and their complexes, adopt multiple conformations
that are linked to their biological functions. Though some of the structural heterogeneity can …
that are linked to their biological functions. Though some of the structural heterogeneity can …
Insights into the conserved regulatory mechanisms of human and yeast aging
Aging represents a significant biological process having strong associations with cancer,
diabetes, and neurodegenerative and cardiovascular disorders, which leads to progressive …
diabetes, and neurodegenerative and cardiovascular disorders, which leads to progressive …
[HTML][HTML] Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations
DS Jairajpuri, A Hussain, K Nasreen… - Saudi Journal of …, 2021 - Elsevier
Abstract Coronavirus disease 2019 (COVID-19) has emerged from China and globally
affected the entire population through the human-to-human transmission of a newly …
affected the entire population through the human-to-human transmission of a newly …
Dissecting how ALS-associated D290V mutation enhances pathogenic aggregation of hnRNPA2286–291 peptides: Dynamics and conformational ensembles
The aggregation of RNA binding proteins, including hnRNPA1/2, TDP-43 and FUS, is
heavily implicated in causing or increasing disease risk for a series of neurodegenerative …
heavily implicated in causing or increasing disease risk for a series of neurodegenerative …
Simultaneous inhibition of SARS-CoV-2 entry pathways by cyclosporine
The COVID-19 pandemic caused by SARS-CoV-2 represents a global public health
emergency. The entry of SARS-CoV-2 into host cells requires the activation of its spike …
emergency. The entry of SARS-CoV-2 into host cells requires the activation of its spike …
ALS-Linked A315T and A315E Mutations Enhance β-Barrel Formation of the TDP-43307–319 Hexamer: A REST2 Simulation Study
Pathogenic mutations of transactivation response element DNA-binding protein 43 (TDP-43)
are closely linked with amyotrophic lateral sclerosis (ALS). It was recently reported that two …
are closely linked with amyotrophic lateral sclerosis (ALS). It was recently reported that two …
Genomics-guided targeting of stress granule proteins G3BP1/2 to inhibit SARS-CoV-2 propagation
Abstract SARS-CoV-2 nucleocapsid (N) protein undergoes RNA-induced phase separation
(LLPS) and sequesters the host key stress granule (SG) proteins, Ras-GTPase-activating …
(LLPS) and sequesters the host key stress granule (SG) proteins, Ras-GTPase-activating …
Structural heterogeneity in RNA recognition motif 2 (RRM2) of TAR DNA-binding protein 43 (TDP-43): clue to amyotrophic lateral sclerosis
Aberrant misfolding and aggregation of TAR DNA-binding protein 43 (TDP-43) and its
fragments have been implicated in amyotrophic lateral sclerosis (ALS) and other …
fragments have been implicated in amyotrophic lateral sclerosis (ALS) and other …
Exploring the aggregation-prone regions from structural domains of human TDP-43
Abstract TDP-43 (transactive-response DNA binding protein) amazes structural biologist as
its aberrant ubiquitinated cytosolic inclusions is largely involved in neurodegenerative …
its aberrant ubiquitinated cytosolic inclusions is largely involved in neurodegenerative …
ALS-associated A315E and A315pT variants exhibit distinct mechanisms in inducing irreversible aggregation of TDP-43 312–317 peptides
Amyotrophic lateral sclerosis (ALS) is intensively associated with insoluble aggregates
formed by transactivation response element DNA-binding protein 43 (TDP-43) in the …
formed by transactivation response element DNA-binding protein 43 (TDP-43) in the …