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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 ...
Epitope region identification challenges of intrinsically disordered proteins in neurodegenerative diseases: Secondary structure dependence of alpha-synuclein on simulation techniques and force field parameters
(Wiley, 2020)
Due to fast aggregation processes of many disordered proteins in neurodegenerative diseases, it is difficult to study their epitope regions at the monomeric and oligomeric levels. Computer simulations complement experiments ...
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 ...
Structures of MERS-CoV macro domain in aqueous solution with dynamics: Impacts of parallel tempering simulation techniques and\n CHARMM36m\n and\n AMBER99SB\n force field parameters
(Wiley, 2021)
A novel virus, severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2), causing
coronavirus disease 2019 (COVID-19) worldwide appeared in 2019. Detailed scientific
knowledge of the members of the Coronaviridae family, ...