The equation of state(EOS)from virial expansion(VE)is used in this work to pave the way for determining the fugacity coefficients of the hydrogen fluid at arbitrary temperature and pressure.The fugaci
In this work,the solvation free energies of the molecules in the 4th Statistical Assessment of the Modeling of Proteins and Ligands(SAMPL4)have been calculated.The sampling of phase space is carried o
The selective inhibition for JAK2 over the other JAK family kinases(JAK1,JAK3 and TYK2),avoiding the side effects effectively,has shared an immense challenge due to the high conservatism.In this paper
1,1-二氨基-2,2-二硝基乙烯,俗称FOX-7,是钝感高能炸药的理想组分.本文通过分子动力学模拟研究了FOX-7 在真空及环己酮,乙酸中的晶体形貌.首先利用晶体生长的附着能(AE)模型确定FOX-7(单斜晶系12 135 67 8 9 10 114a 1 2 3 4 空间群Z =4,a =6.9396(Α),b = 6.6374(Α),c =11.3406(Α),β = 90.611°)在真空
Density functional theory(DFT)calculations were used to study the mechanisms for hydrogenation of biomass-derived levulinic acid(LA)to γ-valerolactone(GVL)catalyzed by PNP-ligated(PNP = 2,6-bis(di-ter
We introduce the work of multiscale simulation of biomolecules,including two aspects:(1)QM/MM simulation of spectra of GTP in Ras protein.Ras protein has the catalytic activity of hydrolyzing the guan
Nasopharyngeal carcinoma is one of the most common malignancies in the south of China.In this study,we adopted a metabolomic method to investigate the metabolic disorders in NPC and evaluate the effec
A recent experimental study reveals that the gold-carbenes have an unprecedented chemoand site-selectivity toward the functionalization of C-H bond of phenol.To understand the chemo-and site-selectivi
RNA plays a critical role in various biological progresses either for its genetic information orregulatory function.Extensive efforts have been made to explore RNA structures forunderstanding their fu
Metal nanoparticle based cutting is a promising way to produce graphene nanostructures withsmooth and well-aligned edges.To obtain an atomistic understanding of its underlyingmechanisms,we perform a s