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Conformational ensembles

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Conformational ensembles

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Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Toward Structural Dynamics: Protein Motions Viewed by Chemical Shift Modulations and Direct Detection of C ' N Multiple-Quantum Relaxation

Conformation of Polyalanine and Polyglycine Dications in the Gas Phase: Insight from Ion Mobility Spectrometry and Replica-Exchange Molecular Dynamics

H-1, C-13 and N-15 assignment of the C-terminal domain of GNA2132 from Neisseria meningitidis

A new class of isothiocyanate-based irreversible inhibitors of macrophage migration inhibitory factor

The promotion of secondary structures in single-stranded DNA by drugs that bind to duplex DNA: an atomic force microscopy study

Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement

Loop formation in unfolded polypeptide chains on the picoseconds to microseconds time scale

A Novel Hamiltonian Replica Exchange MD Protocol to Enhance Protein Conformational Space Sampling

Switch-peptides as folding precursors in amyloid fibrillogenesis