TY  - JOUR
AU  - Biarnés, Xevi
AU  - Bongarzone, Salvatore
AU  - Vargiu, Attilio Vittorio
AU  - Carloni, Paolo
AU  - Ruggerone, Paolo
TI  - Molecular motions in drug design: the coming age of the metadynamics method
JO  - Journal of computer aided molecular design
VL  - 25
IS  - 5
SN  - 1573-4951
CY  - Dordrecht [u.a.]
PB  - Springer Science + Business Media B.V
M1  - FZJ-2015-03587
SP  - 395 - 402
PY  - 2011
AB  - Metadynamics is emerging as a useful free energy method in physics, chemistry and biology. Recently, it has been applied also to investigate ligand binding to biomolecules of pharmacological interest. Here, after introducing the basic idea of the method, we review applications to challenging targets for pharmaceutical intervention. We show that this methodology, especially when combined with a variety of other computational approaches such as molecular docking and/or molecular dynamics simulation, may be useful to predict structure and energetics of ligand/target complexes even when the targets lack a deep binding cavity, such as DNA and proteins undergoing fibrillation in neurodegenerative diseases. Furthermore, the method allows investigating the routes of molecular recognition and the associated binding energy profiles, providing a molecular interpretation to experimental data.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000291261700001
DO  - DOI:10.1007/s10822-011-9415-3
UR  - https://juser.fz-juelich.de/record/201282
ER  -