We are pleased to inform that Acellera Ltd has now a business development point of contact in North America. Ignasi Buch, a PhD in Computational Biophysics and an experienced user of ACEMD, is based in Pittsburgh, PA (USA). He can be contacted by USA, Canada and Mexico customers for questions regarding any of Acelera’s expanding line high-throughput molecular dynamics based products, as well as for the development of strategic partnerships.
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
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