mmPBSA calculations of various components of non-covalent binding energies for an ensemble of conformations in calnexin, calreticulin and their homologues bound to monoglucosylated-N-glycan.
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posted on 2022-12-12, 18:38 authored by Ashalatha Sreshty Mamidi, Avadhesha SuroliammPBSA calculations of various components of non-covalent binding energies for an ensemble of conformations in calnexin, calreticulin and their homologues bound to monoglucosylated-N-glycan.
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two competing theoriessimilar structural architecturesseveral conformations spanningreducing end glucoseprovide valuable insightconserved functional rolesexplain biomolecular recognitioncarbohydrate recognition domainprotein folding processnoncovalent bond interactionsmolecular interaction fieldsbound forms demonstratedcentral mannose residuesmolecular recognition processconformational selection followedproteins favorable lectin conformationmolecular recognitionconformational selectionspecific interactionsprotein sequencealso demonstratedtrp residueskey residuesconformational changesxlink ">since exploringscientific scrutinymolecular structuremmpbsa approachligand bindinginitially driveninduced fluctuationsinduced fithydrophobic potentialsfundamental questionatomistic simulations&# 8220
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