Thermal stability enhancement: Fundamental concepts of protein engineering strategies to manipulate the flexible structure
Increasing the temperature by just a few degrees may lead to structural perturbation or
unfolding of the protein and consequent loss of function. The concepts of flexibility and …
unfolding of the protein and consequent loss of function. The concepts of flexibility and …
Interactions of Curcumin's Degradation Products with the Aβ42 Dimer: A Computational Study
Amyloid-β (Aβ) dimers are the smallest toxic species along the amyloid-aggregation
pathway and among the most populated oligomeric accumulations present in the brain …
pathway and among the most populated oligomeric accumulations present in the brain …
Structural insights into the substrate‐binding site of main protease for the structure‐based COVID‐19 drug discovery
An attractive drug target to combat COVID‐19 is the main protease (Mpro) because of its key
role in the viral life cycle by processing the polyproteins translated from the viral RNA …
role in the viral life cycle by processing the polyproteins translated from the viral RNA …
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields
MH Dehabadi, R Firouzi - Journal of Molecular Graphics and Modelling, 2022 - Elsevier
The study of amyloid-β (Aβ) dimers as the smallest toxic aggregates in the human brain
suffering from Alzheimer's disease is of great interest. The structural characterization of the …
suffering from Alzheimer's disease is of great interest. The structural characterization of the …
Computational evidence of new putative allosteric sites in the acetylcholinesterase receptor
Acetylcholinesterase (AChE), with a rigid structure and buried active site at the end of a
deep narrow gorge, is interesting enough to solve the paradox between high catalytic …
deep narrow gorge, is interesting enough to solve the paradox between high catalytic …
Intermediate-aided allostery mechanism for α-glucosidase by Xanthene-11v as an inhibitor using residue interaction network analysis
Z Moosavi-Movahedi, N Salehi… - Journal of Molecular …, 2023 - Elsevier
Exploring allosteric inhibition and the discovery of new inhibitor binding sites are important
studies in protein regulation mechanisms and drug discovery. Structural and network-based …
studies in protein regulation mechanisms and drug discovery. Structural and network-based …
Identification of Catechins' Binding Sites in Monomeric Aβ42 through Ensemble Docking and MD Simulations
The assembly of the amyloid-β peptide (A β) into toxic oligomers and fibrils is associated
with Alzheimer's disease and dementia. Therefore, disrupting amyloid assembly by direct …
with Alzheimer's disease and dementia. Therefore, disrupting amyloid assembly by direct …
Identification of Catechins Binding Pockets in Monomeric Aβ42 Through Ensemble Docking and MD Simulations
The assembly of the Amyloid-β peptide (A β) into toxic oligomers and fibrils is associated
with Alzheimer's disease and dementia. Therefore, disrupting amyloid assembly by direct …
with Alzheimer's disease and dementia. Therefore, disrupting amyloid assembly by direct …