title: Molecular insight into the specific binding of ADP-ribose to the nsP3 macro domains of chikungunya and Venezuelan equine encephalitis viruses: molecular dynamics simulations and free energy calculations.
authors.affiliation: Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand. t.rungrotmongkol@gmail.com
authors.forename: Thanyada
authors.initials: T
authors.lastname: Rungrotmongkol
authors.forename: Nadtanet
authors.initials: N
authors.lastname: Nunthaboot
authors.forename: Maturos
authors.initials: M
authors.lastname: Malaisree
authors.forename: Nopporn
authors.initials: N
authors.lastname: Kaiyawet
authors.forename: Pathumwadee
authors.initials: P
authors.lastname: Yotmanee
authors.forename: Arthitaya
authors.initials: A
authors.lastname: Meeprasert
authors.forename: Supot
authors.initials: S
authors.lastname: Hannongbua
mesh_terms: D000246:Adenosine Diphosphate Ribose / Q000737:chemistry* / Q000378:metabolism*; D000818:Animals; D002646:Chikungunya virus / Q000737:chemistry*; D004666:Encephalitis Virus, Venezuelan Equine / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D013816:Thermodynamics; D017361:Viral Nonstructural Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism*
chemical_list: D017361:Viral Nonstructural Proteins; C089383:nsp3 protein, alphavirus; D000246:Adenosine Diphosphate Ribose