- Mortier J, Rakers C, Bermudez M, Murgueitio
MS, Riniker S, Wolber G (2015) The impact of
molecular dynamics on drug design: applica-
tions for the characterization of ligand–macro-
molecule complexes. Drug Discov Today
20:686–702 - Tautermann CS, Seeliger D, Kriegl JM (2015)
What can we learn from molecular dynamics
simulations for GPCR drug design? Comput
Struct Biotechnol J 13:111–121 - Zhao H, Caflisch A (2015) Molecular dynam-
ics in drug design. Eur J Med Chem 91:4–14 - Okimoto N, Suenaga A, Taiji M (2016) Evalu-
ation of protein–ligand affinity prediction using
steered molecular dynamics simulations. J Bio-
mol Struct Dyn 7:1–11
- Li MS, Mai BK (2012) Steered molecular
dynamics—a promising tool for drug design.
Curr Bioinformatics 7:342–351 - Pang Y-P, Xu K, El Yazal J, Prendergast FG
(2000) Successful molecular dynamics simula-
tion of the zinc-bound farnesyltransferase
using the cationic dummy atom approach. Pro-
tein Sci 9:1857–1865 - Menchon G, Bombarde O, Trivedi M et al
(2016) Structure-based virtual ligand screen-
ing on the XRCC4/DNA ligase IV interface.
Sci Rep 6:22878–22890
178 Gre ́gory Menchon et al.