Supporting Information The Impact of Borate on the Structure of Antifreeze Glycoproteins  

作　　者：Fengqin Long Tan Jin Keli Han Wei Zhuang 

机构地区：[1]State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physies,Chinese Academy of Sciences,Dalian,Liaoning 116023,China [2]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou,Fujian 350002,China [3]University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Chinese Journal of Chemical Physics》2021年第6期I0007-I0012,共6页化学物理学报（英文）

摘　　要：Simulation convergence check.We compared the projections of the free energy landscape for each ontogyration radius(Rg)and the number of hydrogen bonds within the protein of two sets of Replicaexchange molecular dynamics(REMD)[1]simulations of AFGP8,which adopt different initialconformations.The multistate Bennett acceptance ratio(MBAR)[2]method was used to combine dataacross all temperatures to obtain the average thermodynamic properties at each temperature.As shownin Fig.S4,the Rg and number of hydrogen bonds agree well with each other,indicating the two sets ofREMD simulations of AFGP8 have reached certain convergence.The convergent REMD data makesfurther analysis convincing.

关 键 词：temperature Impact RADIUS 

分 类 号：TQ931[化学工程]