Ayesha Hanif,Rida Kiran,Rasheed Ahmad Khera et al.
Ayesha Hanif et al.
In this study, the nonlinear optical (NLO) properties of pristine phosphorene and superalkali (Li3O) doped phosphorene are estimated through the density functional theory (DFT) method to investigate the optical properties. The geometries of...
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde - A first-principles insight [0.03%]
摺纸磷烯作为甲醛和乙醛传感元件的(first-principles)研究初探
S Saravanan,V Nagarajan,R Chandiramouli
S Saravanan
We ascertained the structural stability of zipper phosphorene nanosheet (zP-NS) and studied the adsorption behaviour of toxic aldehyde compounds including formaldehyde (FD) and acetaldehyde (AD) on zP-NS based on first-principles calculatio...
Luiz P C Josino,Cláudio Nahum Alves,Anderson H Lima
Luiz P C Josino
Fosfomycin resistance protein (FosA) is a metalloenzyme known for catalyzing a nucleophilic addition reaction of glutathione to the epoxide ring of Fosfomycin, a broad-spectrum antibiotic used to combat Gram-positive pathogens. The reaction...
New insight into the mechanism of carbon dioxide activation on copper-based catalysts: A theoretical study [0.03%]
关于铜基催化剂上二氧化碳活化的机制的新见解——理论研究
Nguyen Ngoc Ha,Nguyen Thi Thu Ha,Le Minh Cam
Nguyen Ngoc Ha
A combination of Artificial Bee Colony algorithm, eXtended Tight Binding and Density functional theory methods were performed to study the activation process of carbon dioxide (CO2) over copper (Cu4 cluster) based catalytic systems. The fin...
Prediction of protein ubiquitination sites via multi-view features based on eXtreme gradient boosting classifier [0.03%]
基于eXtreme梯度提升分类器的蛋白质泛素化位点预测(多视图特征)
Yushuang Liu,Shuping Jin,Lili Song et al.
Yushuang Liu et al.
Ubiquitination is a common and reversible post-translational protein modification that regulates apoptosis and plays an important role in protein degradation and cell diseases. However, experimental identification of protein ubiquitination ...
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration [0.03%]
VEDA法验证势能分布进行某些β-二酮的振动归属及同位素氘代的实验与理论计算比较研究
Vahidreza Darugar,Mohammad Vakili,Sayyed Faramarz Tayyari et al.
Vahidreza Darugar et al.
The harmonic vibrational frequencies of the cis-enol forms of some of β-diketones with different substitution in beta position, vis. H, CH3, and Ph ring, as the symmetric and asymmetric molecules, were calculated using density functional t...
Quantum chemical calculations on dissolution of dimethylformamide in ethaline [0.03%]
有关乙烷𬭩离子溶剂中N,N-二甲基甲酰胺溶解的量子化学计算研究
Payam Kalhor,Ommolbanin Yarivand,Kumars Seifpanahi-Shabani
Payam Kalhor
Deep-eutectic solvents (DESs) gained attention of researchers as green solvents. Making binary mixtures of DESs with appropriate cosolvents is a strategy to obtain more favorable mixtures. Here, structural features and hydrogen bonding (H-b...
In silico study of levodopa in hydrated lipid bilayers at the atomistic level [0.03%]
原子尺度下左旋多巴在水化脂质双层中的分子动力学模拟研究
Grigorios Megariotis,Nikolaos Romanos,Aggelos Avramopoulos et al.
Grigorios Megariotis et al.
This article presents atomistic molecular dynamics and umbrella sampling simulations of levodopa at various concentrations in hydrated cholesterol-free 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and cholesterol-containing 1-palmitoy...
Graph convolutional network approach to investigate potential selective Limk1 inhibitors [0.03%]
一种用于寻找潜在的Limk1选择性抑制剂的图卷积网络方法研究
Weihe Zhong,Lu Zhao,Ziduo Yang et al.
Weihe Zhong et al.
Since the Limk1 is a promising drug target and few inhibitors with good Limk1/ROCK2 selectivity have been reported, discovering potential and selective Limk1 inhibitors with novel scaffolds is becoming an urgent need to develop new treatmen...
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle [0.03%]
六角形核壳纳米粒子的热力学性质和磁滞回线
Si-Yu Wang,Dan Lv,Zhen-Yu Liu et al.
Si-Yu Wang et al.
We applied Monte Carlo simulation to investigate the thermodynamic properties and hysteresis loops of the hexagonal core-shell nanoparticle described by a ferrimagnetic mixed-spin (3/2, 5/2) Ising model. The results revealed the significanc...