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Challenges and limitations in the studies of glycoproteins: A computational chemist's perspective
(WILEY, 2021)
Experimenters face challenges and limitations while analyzing glycoproteins due to their high flexibility, stereochemistry, anisotropic effects, and hydration phenomena. Computational studies complement experiments and ...
Molecular simulations of IDPs: From ensemble generation to IDP interactions leading to disorder-to-order transitions
(Academic Press Inc Elsevier Science, 2021)
Intrinsically disordered proteins (IDPs) lack a well-defined three-dimensional structure but do exhibit some dynamical and structural ordering. The structural plasticity of IDPs indicates that entropy-driven motions are ...
Secondary structure dependence of amyloid-beta(1-40) on simulation techniques and force field parameters
(Wiley, 2021)
Our recent studies revealed that none of the selected widely used force field parameters and molecular dynamics simulation techniques yield structural properties for the intrinsically disordered alpha-synuclein that are ...