Structural insights into the modulation of coronavirus spike tilting and infectivity by hinge glycans
Coronavirus spike glycoproteins presented on the virion surface mediate receptor binding,
and membrane fusion during virus entry and constitute the primary target for vaccine and …
and membrane fusion during virus entry and constitute the primary target for vaccine and …
Effect of Sulfation on the Conformational Dynamics of Dermatan Sulfate Glycosaminoglycan: A Gaussian Accelerated Molecular Dynamics Study
R Roy, NA Jonniya, P Kar - The Journal of Physical Chemistry B, 2022 - ACS Publications
Glycosaminoglycans (GAGs) are anionic biopolymers present on cell surfaces as a part of
proteoglycans. The biological activities of GAGs depend on the sulfation pattern. In our …
proteoglycans. The biological activities of GAGs depend on the sulfation pattern. In our …
4 ″-Alkyl EGCG Derivatives Induce Cytoprotective Autophagy Response by Inhibiting EGFR in Glioblastoma Cells
Epidermal growth factor receptor (EGFR)-targeted therapy has been proven vital in the last
two decades for the treatment of multiple cancer types, including nonsmall cell lung cancer …
two decades for the treatment of multiple cancer types, including nonsmall cell lung cancer …
Exploration, Representation, and Rationalization of the Conformational Phase Space of N-Glycans
IL Grothaus, G Bussi… - Journal of Chemical …, 2022 - ACS Publications
Despite their fundamental biological relevance, structure–property relationships in N-
glycans are fundamentally lacking, and their highly multidimensional compositional and …
glycans are fundamentally lacking, and their highly multidimensional compositional and …
Comparative Structural Dynamics of Isoforms of Helicobacter pylori Adhesin BabA Bound to Lewis b Hexasaccharide via Multiple Replica Molecular Dynamics …
BabA of Helicobacter pylori is the ABO blood group antigen-binding adhesin. Despite
considerable diversity in the BabA sequence, it shows an extraordinary adaptation in …
considerable diversity in the BabA sequence, it shows an extraordinary adaptation in …
Comparison of the conformational dynamics of an N-glycan in implicit and explicit solvents
All-atom MD simulations provide the atomic details of glycan structure in solution, but
extensive sampling is required for simulating the transition between rotameric states. For …
extensive sampling is required for simulating the transition between rotameric states. For …
Elucidating the conformational dynamics of histo-blood group antigens and their interactions with the rotavirus spike protein through computational lens
In the present study, we investigated the conformational dynamics of histo-blood group
antigens (HBGAs) and their interactions with the VP8* domain of four rotavirus genotypes (P …
antigens (HBGAs) and their interactions with the VP8* domain of four rotavirus genotypes (P …
Conformational Preferences of an N-Glycan in Aqueous Solution: A Case Study for Evaluating the Accuracy of Generalized Born Model
R Roy, S Poddar, P Kar - Available at SSRN 4113756 - papers.ssrn.com
All-atom MD simulations provide the atomic details of glycan structure in solution, but
extensive sampling is required for simulating the transition between rotameric states. For …
extensive sampling is required for simulating the transition between rotameric states. For …