Study on regulation effect of external electric field on energetic material 1-methyl-2,4,5-Trinitroimidazole [0.03%]
外电场调控激发态氮杂炸药1-甲基-2,4,5-三硝基咪唑的研究
Xiaosong Xu,Renfa Zhang,Wenxin Xia et al.
Xiaosong Xu et al.
In this work, in order to explore the regulation effect of external electric field (EEF) on various properties of 1-methyl-2,4,5-trinitroimidazole (MTNI), density functional theory (DFT) was used to investigate the molecular structure, elec...
A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity [0.03%]
分子电子密度理论研究契基巴宾反应的区域选择性来源
Mousa Soleymani,Saeedreza Emamian
Mousa Soleymani
A Molecular Electron Density Theory (MEDT) study was performed on the nucleophilic amination of pyridine and benzene to elucidate the observed regioselectivity in the Chichibabin reaction. For this purpose, three possible reaction paths wer...
Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern [0.03%]
锂离子在氙簇中的微溶剂化：八面体生长模式
Marwa Slama,Hela Habli,Maha Laajimi et al.
Marwa Slama et al.
The structural and energetic proprieties for the Li + Xen (n = 1-18) clusters are investigated using both Basin-Hopping combined with Potential Model description (BH-PM) and DFT methods. A structural transition from tetrahedral (4 coordinat...
Effect of the R126C mutation on the structure and function of the glucose transporter GLUT1: A molecular dynamics simulation study [0.03%]
R126C突变对葡萄糖转运蛋白GLUT1的结构和功能的影响：分子动力学模拟研究
Xiaoliu Liu,Luguang Liang,Bodeng Wu et al.
Xiaoliu Liu et al.
Glucose transporter 1 (GLUT1) is responsible for basal glucose uptake and is expressed in most tissues under normal conditions. GLUT1 mutations can cause early-onset absence epilepsy and myoclonus dystonia syndrome (MDS), with MDS potential...
In silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivatives [0.03%]
一类嘧啶类除草剂增效系列的AHAS抑制作用的计算机模拟及其新型衍生物的设计
Adriana C de Faria,Joyce K Daré,Elaine F F da Cunha et al.
Adriana C de Faria et al.
Pyrimidine compounds comprise a class of acetohydroxyacid synthase (AHAS) inhibitors, thus possessing herbicidal activity. Due to the ongoing development of resistance by weeds to current herbicides, the design of new agrochemical candidate...
Theoretical enhancement of the electronic and optical properties of a new D-π-A-π-D synthesized donor molecule for a new generation of fullerene-based bulk heterojunction (BHJ) for new organic solar cells devices [0.03%]
一种新型给体分子的理论增强作用，该分子用于基于富勒烯的大批量异质结(BHJ)，用于新的有机太阳能电池设备中
Samaher Chebil,Mourad Chemek,Tarek Mestiri et al.
Samaher Chebil et al.
Herein, photophysical and electronic properties of a newly synthesized D-π-A-π-D benzothiadiazole derivative referred to 'R' molecule, were theoretically improved. Using Density Functional Theory (DFT), and it extended TDDFT methodologies...
In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions [0.03%]
基于二维和三维定量结构活性关系的喹唑啉类化合物的设计及其作为潜在抗结核药物PknB抑制剂的可能性及分子动力学模拟与药代动力学预测相结合的研究
Chayanin Hanwarinroj,Paptawan Thongdee,Darunee Sukchit et al.
Chayanin Hanwarinroj et al.
Serine/threonine protein kinase B (PknB) is essential to Mycobacterium tuberculosis (M. tuberculosis) cell division and metabolism and a potential anti-tuberculosis drug target. Here we apply Hologram Quantitative Structure Activity Relatio...
A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au20, Ag20, and bimetallic Ag8Au12 clusters [0.03%]
金纳米团簇表面吡啶吸附及SERS的DFT研究：以Au₂₀、Ag₂₀和Ag₈Au₁₂为例
Halis Yenis Seuret-Hernández,Antonio Gamboa-Suaréz,Cercis Morera-Boado
Halis Yenis Seuret-Hernández
This work presents a theoretical detailed analysis of the surface-enhanced Raman spectroscopy (SERS) of the pyridine - Au20, pyridine - Ag20, and pyridine - Ag8Au12 model systems considering different symmetries of the clusters. In addition...
Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool [0.03%]
基于药效团的药物发现工具的开发——利用聚类算法绘制蛋白质结合位点地图
Jessica Braun,Darren Fayne
Jessica Braun
Discovering new hit small molecules binding to a specific protein binding site can be a difficult task. In support of existing procedures, a proof of concept methodology has been developed to process fragment flooded X-ray protein structure...
Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations [0.03%]
基于机器学习和原子模拟的天然产物AChE抑制剂虚拟筛选研究
Quynh Mai Thai,T Ngoc Han Pham,Dinh Minh Hiep et al.
Quynh Mai Thai et al.
Acetylcholinesterase (AChE) is one of the most important drug targets for Alzheimer's disease treatment. In this work, a combined approach involving machine-learning (ML) model and atomistic simulations was established to predict the ligand...