Experimental and theoretical study of the physicochemical properties of the novel imidazole-based eutectic solvent [0.03%]
基于咪唑的新型低共熔溶剂的物理化学性质的研究
Farouq S Mjalli,Mehdi Shakourian-Fard,Ganesh Kamath et al.
Farouq S Mjalli et al.
Novel solvents and their applications are experiencing an increasing interest by the scientific community. Imidazole has been utilized as a major component in many successful ionic liquids. However, very limited studies were reported for us...
Investigation of the elastic constants of perfect and imperfect carbon nanocones using an adequate nonlinear atomic finite element model [0.03%]
利用适当的非线性原子有限元模型研究完美和不完美的碳纳米锥的弹性常数
Abdellah Reguieg Yssaad,Baghdad Krour,Mohamed Atif Benatta et al.
Abdellah Reguieg Yssaad et al.
In order to investigate the elastic constants of pristine and imperfect carbon nanocones, the present work aims to develop an easy and efficient nonlinear atomic finite element model (AFEM) capable of capturing the torsional effect in addit...
HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics [0.03%]
含有10个洛匹那韦和达芦那韦耐药突变的 HIV-1 蛋白酶表现出抑制改变、结构重组及极端动力学特征
Andres Wong-Sam,Yuan-Fang Wang,Daniel W Kneller et al.
Andres Wong-Sam et al.
Antiretroviral drug resistance is a therapeutic obstacle for people with HIV. HIV protease inhibitors darunavir and lopinavir are recommended for resistant infections. We characterized a protease mutant (PR10x) derived from a highly resista...
M Chamani
M Chamani
Concurrent multiscale methods have been developed to reduce the degrees of freedom and reduce the effects of boundary conditions on the results of atomic simulations. In this paper, two simplified concurrent multiscale methods, one with han...
Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics "proof-of-concept" study [0.03%]
基于蒽醌和查尔酮衍生物的虚拟组合库的比较分析。化学信息学“概念验证”研究
Said Moshawih,Parham Hadikhani,Ayesha Fatima et al.
Said Moshawih et al.
A Laplacian scoring algorithm for gene selection and the Gini coefficient to identify the genes whose expression varied least across a large set of samples were the state-of-the-art methods used here. These methods have not been trialed for...
Understanding the effect of the divalent cations (Ni, Cu, and Zn) exchanged FAU zeolite on the kinetic of CO2 cycloaddition with ethylene oxide: A DFT study [0.03%]
用DFT研究FAU分子筛中二价金属离子(Ni、Cu和Zn)交换对CO2与环氧乙烷环加成反应动力学的影响
Winyoo Sangthong,Jakkapan Sirijaraensre
Winyoo Sangthong
Epoxide ring opening and cycloaddition with CO2 is one of the promising routes to convert CO2 to more valuable industrial chemicals. In this work, density functional theory calculations with the M06-L/6-31G(d,p) level of theory have been em...
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials [0.03%]
温度和缺陷对选定的单晶和双晶地质材料力学性能的原子模拟研究
Fatemeh Molaei,Bahareh Nojabaei
Fatemeh Molaei
Understanding the nanoscale mechanical properties of rocks, particularly at higher temperatures, has always been a critical issue for high-temperature rock engineering applications. In this study, two geomaterials, including α-quartz and h...
Investigation on the adsorption and transport properties of lithium ion in the covalent organic framework/carbon nanotube composite by molecular simulation [0.03%]
基于分子模拟的共价有机框架/碳纳米管复合材料中锂离子吸附和输运性能研究
Yi Xu,Haoyan Fang,Jinlong Wang et al.
Yi Xu et al.
Aimed at the exploration of novel electrode materials for lithium ion batteries (LIBs), this work investigated by molecular simulation the adsorption and transport properties of lithium ion (Li+) in the composite materials formed by covalen...
Discovery of novel potential CRBN modulators through structure-based virtual screening and bioassay [0.03%]
基于结构的虚拟筛选结合生物测定发现新化学类型CRBN调节剂
Feng Xiong,Ling-Yun Zhou,Liang Chen et al.
Feng Xiong et al.
CRBN protein is an E3 ubiquitin ligase which plays an important role in the ubiquitin-proteasome system of eukaryotic cells. Small molecules can modulate CRBN and induce multiple target proteins to bind with CRBN, which contributes to ubiqu...
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study [0.03%]
功能化石墨烯环氧纳米复合材料的吸附、固化剂和温度对力学性能影响的分子动力学研究
Arman Salehi,Samrand Rash-Ahmadi
Arman Salehi
Investigating Epoxy/hardener ratio and adsorption rate in epoxy/graphene oxide nanocomposites is of great importance, since these values can affect on the mechanical properties of the nanocomposite. In this study, molecular dynamics simulat...