A deep learning method for predicting molecular properties and compound-protein interactions [0.03%]
一种预测分子性质和化合物-蛋白质相互作用的深度学习方法
Jun Ma,Ruisheng Zhang,Tongfeng Li et al.
Jun Ma et al.
Predicting molecular properties and compound-protein interactions (CPIs) are two important areas of drug design and discovery. They are also an essential way to discover lead compounds in virtual screening. Recently, in silico methods based...
Computational study of the conformational ensemble of CX3C chemokine receptor 1 (CX3CR1) and its interactions with antagonist and agonist ligands [0.03%]
CX3C趋化因子受体1(CX3CR1)构象集合及其与拮抗剂和激动剂配体相互作用的计算研究
Guillermo Goode-Romero,Laura Dominguez
Guillermo Goode-Romero
The CX3C chemokine receptor 1 (CX3CR1), a member of the class A of G Protein-Coupled Receptors (GPCR) superfamily, and its ligand fractalkine constitute an important biochemical axis that influence many cellular pathways involving homeostat...
Exceptionally high selectivity in the separation of light hydrocarbons by adsorption on MIL-127(Fe) and on a (9,9) carbon nanotube [0.03%]
MIL-127(Fe)材料及（9，9）碳纳米管在轻烃吸附分离中的超高选择性研究
Tatiya Chokbunpiam,Tanawut Ploymeerusmee,Siegfried Fritzsche et al.
Tatiya Chokbunpiam et al.
Porous solids with channel sizes that are not much above the size of small hydrocarbons can yield extremely large adsorption selectivity. Our Grand Canonical Monte-Carlo simulations indicate exceptionally high selectivity for the separation...
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts [0.03%]
过渡金属配合物嫁接在介孔SBA15硅胶上催化烯烃的氢氨基烷基化反应
Abdesslem Jedidi,Manal S Al-Harbi,Saadullah G Aziz et al.
Abdesslem Jedidi et al.
The gas-phase hydroaminoalkylation reaction of propene catalyzed by group 4 (M = Ti, Zr and Hf) metal amido complexes [(≡Si-O-)(M(-NMe2)3] was investigated by using PBE0-D3/SVP//TZVP level of theory. The geometrical analysis traced the for...
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin [0.03%]
含β-环糊精水溶液中以及含水脂质双层中的氟西汀分子模拟研究
Grigorios Megariotis,Georgios Mikaelian,Aggelos Avramopoulos et al.
Grigorios Megariotis et al.
Fluoxetine, which is a well-known antidepressant drug, is studied in hydrated cholesterol-free and cholesterol-containing lipid bilayers through unbiased and biased atomistic molecular dynamics simulations. The latter are conducted for the ...
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study [0.03%]
氮掺杂的铝代石墨烯上甲烷和乙烯氧化的理论研究
Parisasadat Mousavian,Mehdi D Esrafili,Jaber J Sardroodi
Parisasadat Mousavian
It is generally recognized that developing effective methods for selective oxidation of hydrocarbons to generate more useful chemicals is a major challenge for the chemical industry. In the present study, density functional theory calculati...
Theoretical investigation of the titanium-nitrogen heterofullerenes evolved from the smallest fullerene [0.03%]
由最小富勒烯演化得到的氮钛杂富勒烯的理论研究
Mustafa M Kadhim,Evan Abdulkareem Mahmood,Vahideh Abbasi et al.
Mustafa M Kadhim et al.
In this survey, we are performed kinetic stability, global reactivity, atomic polar tensor (APT) charge and counter plots of Ti-N heterofullerenes developed from C20 fullerene with the molecular formula of C20-2nTinNn (n = 1-8), at B3PW91/6...
In silico study on miRNA regulation and NSs protein interactome characterization of the SFTS virus [0.03%]
SFTSV微小病毒的miRNA调控及NSs蛋白相互作用网络的特征分析研究
Dwaipayan Chaudhuri,Joyeeta Datta,Satyabrata Majumder et al.
Dwaipayan Chaudhuri et al.
Severe fever with thrombocytopenia syndrome causing virus i.e. SFTS virus has increased in the last few years. The underlying cause and mechanism of disease progression and development of symptoms is not well known. Many viruses including H...
From the archives: the origins of a society and a journal for the field of molecular graphics and modelling [0.03%]
来自档案馆：分子图形和建模领域的学会和期刊的起源
Richard A Bryce,James A Platts
Richard A Bryce
Alhadji Malloum,Jeanet Conradie
Alhadji Malloum
Molecular simulations of adsorption processes have received considerable attention. Despite the attention, exploration of the literature shows serious limitations, among which solvent and temperature effects are the most important. In this ...