Effect of constraints, solvent and crystal environment on protein dynamics

All-atom empirical potential for molecular modeling and dynamics studies of proteins.

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Parametrisation of time-averaged distance restraints in MD simulations.

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A conformational transition in the myosin VI converter contributes to the variable step size.

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Investigations of peptide hydration using NMR and molecular dynamics simulations: A study of effects of water on the conformation and dynamics of antamanide.

Journal of biomolecular NMR·2010

Molecular dynamics simulation using weak-coupling NOE distance restraining.

Journal of biomolecular NMR·2010

On using time-averaging restraints in molecular dynamics simulation.

Journal of biomolecular NMR·2009

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Nature·2026

Observation of conformal field theory spectra in a quantum simulator.

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Rate coefficients of the H-migration in aldehydic peroxy radicals, and the reaction of the hydroxyl radical (OH) with unsaturated aldehydes.

Physical chemistry chemical physics : PCCP·2026

Unimolecular Dynamics of Partially Deuterated Hydroperoxyalkyl Intermediates (•QOOD) in Cyclohexane and Cyclopentane Oxidation.

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Effect of constraints, solvent and crystal environment on protein dynamics

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