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. Knowledge of free ligand conformational preferences(energy minima) and conformational dynamics (rotational energy barriers) ofsmall molecules in solution can guide drug design hypotheses and help rankideas to bias syntheses towards more active compounds. Visualization ofconformational exchange dynamics around torsion angles, by replica exchange with solute tempering molecular dynamics (REST-MD), gives results in agreement with high-resolution 1H nuclear magnetic resonance (NMR) spectra and complements free ligand conformational analyses. Rotational energy barriers around individualbonds are comparable between calculated and experimental values, making thein-silico method relevant to ranking prospective design ideas in drug discovery programs, particularly across a series of analogs. Prioritizingdesign ideas, based on calculations and analysis of measurements across aseries, efficiently guides rational discovery towards the “right molecules”for effective medicines.

Nuclear magnetic resonance free ligand conformations and atomic resolution dynamics