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Populations size of the metastable conformations of lectins in free and bound state obtained from hierarchical sampling methodology.

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posted on 2022-12-12, 18:38 authored by Ashalatha Sreshty Mamidi, Avadhesha Surolia
<p>Populations size of the metastable conformations of lectins in free and bound state obtained from hierarchical sampling methodology.</p>

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    PLOS Computational Biology

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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 </ pfavorable 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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