Acellera's Blog

A great new paper using ACEMD

100 for the price of 1:

Current computational tools allow performing microsecond long simulations routinely at low cost.  In a perspective article  Harvey and De Fabritiis discuss in the context of drug discovery the potential of performing molecular dynamics simulations in high-throughput (HT-MD) and argue the time for HT-MD is here. http://dx.doi.org/10.1016/j.drudis.2012.03.017

Sweet dynamics:

Sattelle et al. use ACEMD to produce microsecond simulations of pyranose ring puckering and study its dependence on anomeric configuration. These results appear in the Journal of Physical Chemistry B: http://pubs.acs.org/doi/pdfplus/10.1021/jp303183y  http://pubs.acs.org/doi/pdfplus/10.1021/jp303183y

alejandroA great new paper using ACEMD