Molecular modeling and Computational Simulation of Zika Virus at Macro and Atomic Level

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  Zika virus(ZIKV)recently outbreaking from 2015 to 2016 over Americas has attracted a global health concerns.As a member of family of Flaviviridae,zika virus a positive-sense single-stranded RNA virus is high likely association with birth defects(primary microcephaly)and neurological complications.However,computer simulation method is widely used to study spread of zika virus at macroscale level and related-structures and vaccines of zika virus at atomic level,which also provides insights into zika virus.From the prospect of atomic level,to the molecular dynamics simulation itself,it can provide perfect vision on detail for the structure of zika virus comparison with limitation of experimental method.Based on molecular dynamics simulation,most of current researches focused on the vaccine development against zika virus at atomic level,which essentially help to develop vaccine to treat infected people.But,barely find related researches on structural characteristic of zika virus by molecular simulation.In term of future research,there may be many issues interesting us,just as followings: To understand the function of zika virus is to investigate the interaction happened between proteins of zika virus.Now,biologist obtained related structure of zika virus consisting of three structural proteins including the capsid(C),the precursor of membrane(prM),and the envelope(E),and seven nonstructural proteins,i.e.,NS1 to NS5(1),but was lack of key knowledge of how the different proteins interacts in detail inside zika virus.Investigating above proteins interactions using molecular dynamic simulation can reveal the function of zika virus and biological characteristic of the entire zika virus and essentially push forward the study on it.Modeling the process of zika virus entry to cell by endocytosis,a big concern and challenging us,is fundamental to exhibit a clear path of how zika virus infects cell step by step.From a view on modeling the process of zika virus entry via endocytosis,hopefully,to model the entire zika virus endociytosis entry process at atomic scale.Actually,zika virus entry via endocytosis is a relative complex process involving issues of multiple time and length scales.A multiscale model involving microscale model integration into a macroscale model should be developed by design of the communications among different models,which exhibits unique advantage of both the efficient of the macroscale models and the accuracy of microscale model.From the macroscale level,to different scale of studying spread of zika virus,there may be researches on variable area ranging from spread among countries,among states in the same country to among people in the same area.From the prospect of the factors affecting the spread of zika virus,current researches considering relative less factors compute the mechanism of how the zika virus affect human being,which is not enough to convinced us.The next step is how to try best to compute the spread of zika virus by taking more factors into account,which will illustrate more realistic characteristic compared to current researches.To better model spread of zika virus,a big data analysis should be used to investigate massive data collection from zika virus-related spread,which essentially provides much valuable information for developing more accurate mathematics model of zika virus spread.And artificial intelligence method may be considered to conduct study of zika virus spread.Facing massive data and factors,how to get favorite parameters for developed mathematics model are the concerns of modeling spread of zika virus,however,artificial intelligence method can help us in finding favorite parameters to mathematical model and setting up more accurate model.Finally,how to validate computational results by experimental method is key concern and limit the development of computational simulation of zika virus spread.So proper experimental method also should be set up to validate the computational simulation results.
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