Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. Integrating atomistic molecular dynamics simulations, experiments and network analysis to study protein dynamics: strength in unityĭirectory of Open Access Journals (Sweden)įull Text Available In the last years, we have been observing remarkable improvements in the field of protein dynamics.
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