Overcoming the Heuristic Nature of k -means Clustering: Identification and Characterization of Binding Modes from Simulations of Molecular Recognition Complexes. | 0 | 0.34 | 2020 |
Molecular simulation of multistate peptide dynamics: a comparison between microsecond timescale sampling and multiple shorter trajectories. | 6 | 0.91 | 2008 |
Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling | 5 | 0.82 | 2005 |