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- Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations. Yuzhen Niu, Shuyan Li, Dabo Pan, Huanxiang Liu, Xiaojun Yao
, Phys. Chem. Chem. Phys.
, 2016
, 18
, 5622
- Protein–ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling. M. Bernetti, A. Cavalli, L. Mollica
, Med. Chem. Commun.
, 2017
, 8
, 534