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.
Rungrotmongkol
Thanyada
T
Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand. t.rungrotmongkol@gmail.com
Nunthaboot
Nadtanet
N
Malaisree
Maturos
M
Kaiyawet
Nopporn
N
Yotmanee
Pathumwadee
P
Meeprasert
Arthitaya
A
Hannongbua
Supot
S
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*
D017361:Viral Nonstructural Proteins; C089383:nsp3 protein, alphavirus; D000246:Adenosine Diphosphate Ribose