Adsorption study of lac dyes with chitosan coated on silk fibroin using molecular dynamics simulations [0.03%]
基于分子动力学模拟的壳聚糖着色丝素蛋白对天然染料的吸附研究
Aunlika Chimprasit,Supa Hannongbua,Patchreenart Saparpakorn
Aunlika Chimprasit
Silk is a protein polymer composed of the polypeptide chains including the repeating units of glycine and alanine. Lac dye is composed mainly of two major anthraquinone based components: laccaic acids A and B. Previously, chitosan was repor...
Corrigendum to "Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling" [J. Mol. Graph. Model. 105 (2021) 107900-107908/JMGM-D-20-00515R1] [0.03%]
关于“五环三萜类化合物作为潜在抗分枝杆菌营养补充剂的生物活性研究：通过比较生物分子建模获得的见解”的勘误(105卷（2021）页107900-107908/JMGM-D-20-00515R1)[J.Mol.Graph.Model.]
Gideon F Tolufashe,Monsurat M Lawal,Krishna K Govender et al.
Gideon F Tolufashe et al.
Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation [0.03%]
采用分子动力学模拟评估外部和内部触发因子对PEI功能化硅烯纳米片上紫杉醇吸附及释放的影响
Leila Razavi,Heidar Raissi,Farzaneh Farzad
Leila Razavi
In order to examine the adsorption mechanisms of paclitaxel (PTX) on silicene nanosheet (SNS) molecular dynamics (MD) simulations are carried out. The MD outcomes show that the adsorption of PTX on the pristine SNS is exothermic and spontan...
Multiple dimerizing motifs at different locations modulate the dimerization of the syndecan transmembrane domains [0.03%]
多个定位不同的二聚化基序调节硫酸肝素蛋白多糖受体 syndecan 跨膜结构域的二聚化
Jialin Chen,Fengli Wang,Chengzhi He et al.
Jialin Chen et al.
Syndecans (SDCs) are a family of four members of integral membrane proteins, which play important roles in cell-cell interactions. Dimerization/oligomerization generated by transmembrane domains (TMDs) appears to crucially regulate several ...
Biswajit Saha,Abhay Sankar Patra,Asim Kumar Mukherjee
Biswajit Saha
Detailed studies were carried out on the initial stages of carbonization of sub-bituminous coal using reactive force field (ReaxFF) molecular dynamics simulations. Evolution of different gaseous species during carbonization were analyzed at...
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study [0.03%]
解开κ-阿片受体选择性的分子基础：分子动力学研究
Amr H Saleh,Ahmad Abdelwaly,Khaled M Darwish et al.
Amr H Saleh et al.
Selective antagonists for the kappa opioid receptor (KOP) have the potential to treat opiate and alcohol addiction, as well as depression and other CNS disorders. Over the years, the development of KOP-selective antagonists yielded very few...
Rational design, chemical synthesis and cellular evaluation of novel 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents [0.03%]
合理设计、化学合成并细胞评价新型异烟肼-1,3-二炔衍生物作为有效的微管结合抗肿瘤剂
Amiya Kumar Patel,Rajesh Kumar Meher,Praveen Kumar Reddy et al.
Amiya Kumar Patel et al.
We present a new class of derivatives of noscapine, 1,3-diynyl-noscapinoids of an antitussive plant alkaloid, noscapine based on our in silico efforts that binds tubulin and displays anticancer activity against a panel of breast cancer cell...
Influence of interface structure in redox and optical properties of thio and seleno-Ureidopeptide functionalized bimetallic gold nanocluster: DFT study [0.03%]
巯基和硒代尿肽配体修饰的二金属金簇纳米团簇中界面结构对氧化还原及光学性质影响的DFT研究
Divya Maldepalli Govindachar,Ganga Periyasamy
Divya Maldepalli Govindachar
A simple cluster-ligand interaction model is introduced to describe the surface passivation of bimetallic gold clusters by SUP (Thioureidopeptide) and SeUP (Selenoureidopeptide) ligands. The conformational search based on neutral peptide bi...
Strain controlled fatigue response of large-scale perfect and defect nickel nanowires: A molecular dynamics study [0.03%]
基于分子动力学的大尺度完美和缺陷镍纳米线的应变控制疲劳行为研究
Natraj Yedla
Natraj Yedla
In this study, the response of the nickel nanowire (NW) subjected to constant strain amplitudes in the range of 0.02-0.12 during cyclic deformation is investigated. The studies are carried out using molecular dynamics (MD) simulations on pe...
Theoretical investigation of the atmospheric implication for the reaction of •OH radical with CF2C(CH3)-CX3, X = H, F [0.03%]
•OH与CF2C(CH3)-CX3(X = H,F)反应的大气意义理论研究
Olivier Holtomo,Hubert Ngue&#x;zeo,Mama Nsangou et al.
Olivier Holtomo et al.
The atmospheric implication of the hydrofluoroolefines (HFO) CF2C(CH3)-CX3, X=(H,F), through the reactions with •OH radical were assessed using the M06-2X/6-311++G(df,p)//6-31+G(df,p) method. The rate coefficient was calculated over the te...