Computational Antibody Papers

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molecular dynamics
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2026
TitleKey points

  • 2026-09-11

    Antibody maturation increases rigidity in protein-contacting regions and flexibility at glycan interfaces

    • molecular dynamics
    • MD simulation study showing that paratopes rigidify upon maturation.
    • Through over 8.5 milliseconds of molecular dynamics simulations across seven antibody lineages, the authors demonstrate that affinity maturation selectively tunes paratope dynamics by rigidifying protein-contacting regions while enhancing flexibility at glycan-contacting interfaces.
    • Global antibody flexibility displays no uniform trend across lineages. Intermediate antibodies often exhibit non-monotonic dynamic changes, localized conformational entropy is specifically adapted depending on the target antigen interface.
    • Variable region dynamics remain largely consistent regardless of whether the constant region is present or whether light chain isotypes (Kappa vs. Lambda) are swapped, proving that computational costs for all-atom simulations can be cut by at least half by simulating variable regions alone without sacrificing accuracy.