@article {677, title = {Molecular simulation methods in drug discovery: a prospective outlook}, journal = {J. Comput.-Aided Mol. Des.}, volume = {26}, year = {2012}, month = {11/2011}, chapter = {81}, doi = {10.1007/s10822-011-9506-1}, author = {Barril, X and F. J. Luque} }