Water molecule-mediated selective inhibition of bacterial zinc metalloproteinases by non-hydroxamate compounds: Ab initio molecular simulations [0.03%]
水介导的非羟胺化合物选择性抑制细菌锌金属蛋白酶的机制：从头算分子模拟研究
Ryosuke Saito,Kyohei Imai,Daichi Takimoto et al.
Ryosuke Saito et al.
UDP-3-O-acyl-N acetylglucosamine deacetylase (LpxC), Zn metalloenzyme for Gram-negative bacteria is an attractive target for developing novel therapeutic agents. Since LpxC has the similar binding pocket as the human matrix metalloproteinas...
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2 [0.03%]
基于可药人类宿主细胞靶标筛选植物化合物作为抗SARS-CoV-2药物的分子对接虚拟筛选研究：来自非洲草药中的先导化合物识别与鉴定
John Omo-Osagie Uhomoibhi,Francis Oluwole Shode,Kehinde Ademola Idowu et al.
John Omo-Osagie Uhomoibhi et al.
The coronavirus disease 2019 (COVID-19), caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), is highly pathogenic and transmissible. It is mediated by the binding of viral spike proteins to human cells via entry and ...
Thermodynamics of translational and rotational dynamics of C9 hydrocarbons in the pores of zeolite-beta [0.03%]
β型分子筛纳米孔限制作用下富勒烯C9的扩散和旋转热力学研究
Osama H S Al-Bahri,Bhaskarjyoti Borah,Mohammed Elzain et al.
Osama H S Al-Bahri et al.
There has been a growing interest in the separation of aromatic hydrocarbon molecules from the petroleum stream using zeolite-based technologies. This led to numerous experimental and molecular simulation studies of the structural and dynam...
Silicon-doped boron nitride graphyne-like sheet for catalytic N2O reduction: A DFT study [0.03%]
硅掺杂的硼氮石墨炔类似物催化NO分解DFT研究
Adnan Ali Khan,Mehdi D Esrafili,Faisal Ali et al.
Adnan Ali Khan et al.
In this work, spin-polarized density functional theory calculations are conducted to evaluate the possible applicability of a single Si atom doped boron nitride graphyne-like nansoheet (Si@BN-yne) for reduction of nitrous oxide (N2O). The c...
Study on the mode of action between Apis mellifera (α8)2(β1)3 nAChR and typical neonicotinoids versus flupyradifurone with different bee-toxic levels [0.03%]
Apis mellifera (α8)2(β1)3烟碱乙酰胆碱受体与典型烟碱类杀虫剂及不同蜂毒性的氟吡拉登作用模式研究
Jing Shuai,Xin Wang,Guanglong Li et al.
Jing Shuai et al.
The health of bee populations worldwide is affected by multiple factors, of which neonicotinoids are considered to be a main reason. Although most neonicotinoids are highly toxic to bees, some of them are relatively safe. To explore the mol...
Molecular dynamics simulation of the adsorption properties of graphene oxide/graphene composite for alkali metal ions [0.03%]
用于碱金属离子吸附的石墨烯氧化物/石墨烯复合材料的分子动力学模拟研究
Jianping Zeng,Yan Zhang,Yuhang Chen et al.
Jianping Zeng et al.
As one of the effective methods to remove heavy metals, graphene (G) composite adsorption technology is irreplaceable in water pollution control and water purification, but its adsorption mechanism is not clear. Materials Studio (MS) softwa...
Identification of potent inhibitors against chorismate synthase of Toxoplasma gondii using molecular dynamics simulations [0.03%]
基于分子动力学模拟的刚地弓形虫色氨酸支链途径chorismate合成酶潜在抑制剂的识别与验证
Samayaditya Singh,Insaf Ahmed Qureshi
Samayaditya Singh
Toxoplasmosis, caused by Toxoplasma gondii, affects about 20-30% of the human population every year globally. The emergence of severe side effects of current chemotherapeutics and drug-resistant strains emphasize upon finding new therapeuti...
DFT investigation on the carbonate radical formation in the system containing carbon dioxide and hydroxyl free radical [0.03%]
含二氧化碳和羟基自由基体系中碳酸根自由基的DFT研究
Xiaowei Lan,Yujie Dai,Wenjie Jing et al.
Xiaowei Lan et al.
A density functional theory (DFT) study was performed to explore the reaction mechanisms of CO2-containing systems(CO2,HCO3-,H2CO3) with hydroxyl radical using UM06-2X/aug-cc-pVTZ for geometry optimization and UCCSD(T)-F12/cc-pVDZ-F12 for e...
Effect of glycerol on free DNA: A molecular dynamics simulation study [0.03%]
甘油对自由DNA的影响——分子动力学模拟研究
Aathithya Diaz,Hari Balaji Jothiraman,Vigneshwar Ramakrishnan
Aathithya Diaz
Osmolytes are a class of organic solutes that are produced in a variety of organisms in response to stress. They exert diverse effects on macromolecules and their functions. In this work, we investigate the effect of glycerol, one such osmo...
Structural insights into the catalytic mechanism of granzyme B upon substrate and inhibitor binding [0.03%]
底物和抑制剂结合情况下颗粒酶B催化机制的结构见解
Neha Tripathi,Richard Danger,Mélanie Chesneau et al.
Neha Tripathi et al.
Human granzyme B (hGzmB), which is present in various immune cells, has attracted much attention due to its role in various pathophysiological conditions. The hGzmB activity is triggered at a catalytic triad (His59, Asp103, Ser198), cleavin...