We focus on goal-oriented molecular generation, meaning the design of molecules that satisfy one or multiple desired chemical properties, where some are available analytically and others are estimated by QSAR or
of the protein. In order to identify the key element which acts as a bridge between the two domains and promotes their cooperation, the authors used a circulant permutant T4 lysozyme, where the 12-residues helix initially located at the N-domain was attached to the C-one. A lack of cooper...
the group had to rule out any possibility that phosphine could be produced by anything other than life. To do this, they spent the last several years running many species of phosphorous, phosphine's essential building block, through an
While each of these methods has their advantages, they make sacrifices in the accuracy of the molecular interactions; hence, the gold standard for MD simulation remains at the fully atomic scale. Alternatively, enhanced sampling techniques can extend the reach of equilibrium simulation to studying ...
The simulation-based REBOA training for novices and anaesthesiologists spanned 25 hours. Their proficiency was assessed through a standardized simulated scenario, 8-12 weeks after training, as compared to the assessment taken before training. The endovascular experts, recognized as a significant ...
The values of persistence lengths used for the simulation are those reported in [69] and [70]; the contour length L0 was calculated as L0 = nb · dnn , where nb is the number of base pairs of the poliptide chain and dnn is the rise per base-pair, assumed equal to 0.34nm [74]...