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The Trimeric Major Capsid Protein of Mavirus Is Stabilized by Its Interlocked N-Termini Enabling Core Flexibility for Capsid Assembly.
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Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration.
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Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants.
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Including Residual Contact Information into Replica-Exchange MD Simulations Significantly Enriches Native-like Conformations.
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Hybrid Kinetic Monte Carlo/Molecular Dynamics Simulations of Bond Scissions in Proteins.
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FRET Dyes Significantly Affect SAXS Intensities of Proteins.
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Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians.
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Computation of Electromagnetic Properties of Molecular Ensembles.
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Rapid Interpretation of Small-Angle X-Ray Scattering Data.
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