The journal of physical chemistry. BMuramidaseWaterMolecular Dynamics SimulationAnimalsNuclear Magnetic Resonance
A Structural Ensemble of Hen Egg-White Lysozyme in Aqueous Solution Based on 2043 NMR NOE, 3J-Coupling and S2 Order-Parameter Data.
Lorna J Smith, Wilfred F van Gunsteren, Niels Hansen
Published: 202510.1021/acs.jpcb.5c06511
Abstract
A set of 1630 NOE atom-atom distance upper bounds, 213 3J-coupling constant values and 200 S2 order-parameter values derived from experimental NMR data is used in molecular dynamics simulations of Hen Egg-White Lysozyme (HEWL) in aqueous solution in…
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