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Dr. Wong's group discloses a "Pitfall in Free-Energy Simulations on Simplest Systems" [with YouTube clip] (13-July-2017)


Dr. Wong's group has published a research article that reveals a hidden pitfall in Molecular Dynamics simulations using an excellent simplest example. This work, which is based on the perspective of Jacobian scale factor, would overturn the conventional concepts and address a number of unsettled issues in the research community about unconstrained and constrained free-energy simulations. More details can be found as follows, including a Free YouTube Clip of Video Abstract:

Graphical Abstract: http://goo.gl/bNjXT8
DOI: http://dx.doi.org/10.1002/slct.201601160
Free YouTube Clip of Video Abstract:




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