A Bond Fluctuating Coarse-Grained Protein model

A coarse-grained model is introduced to investigate structure and dynamics of a protein chain by computer simulations. A protein chain is a hetero-polymer of amino acids. The bond-fluctuation model of a polymer chain is an effective and efficient approach to address complex problems in polymer science for decades. Coarse-grain representation of amino acids with an input of a knowledge-based residue-residue interactions is combined with the bond-fluctuation mechanism is used to model a protein chain. With option to enhance degrees of freedom via fine-graining, it adds available tools to address complex problems not only for proteins but also for other multi-disciplinary areas such as bio-functional nano-materials.

FluctuatingCoarse-GrainedProtein