Adaptive collective motions: a hybrid method to improve conformational sampling with molecular dynamics and normal modes
P. T. Resende-Lara, M. G. S. Costa, B. Dudas, D. Perahia
The paper introduces an improved MDeNM method for conformational sampling, showing better performance than standard MD and preserving structural features.
bioRxiv · Nov 29, 2022 · PreprintBiophysics