Molecular dynamics simulation of drug delivery across the cell membrane by applying gold nanoparticle carrier: Flutamide as hydrophobic and glutathione as hydrophilic drugs as the case studies [0.03%]
基于金纳米粒载体跨细胞膜传递药物的分子动力学模拟研究：以氟他胺和谷胱甘肽为模型药物的研究
Nafiseh Farhadian,Malihe Samadi Kazemi,Fatemeh Moosavi Baigi et al.
Nafiseh Farhadian et al.
In this study, molecular dynamics simulation is applied to investigate drug transport in both pure state and conjugated with neutral gold nanoparticle (AuNP) as a drug carrier inside dipalmitoylphosphatidylcholine (DPPC) membrane. Flutamide...
Adsorption and diffusion of the H2/CO2/CO/MeOH/EtOH mixture into the ZIF-7 using molecular simulation [0.03%]
分子模拟在ZIF-7中H2/CO2/CO/MeOH/EtOH混合物的吸附及扩散研究
Zahra Keyvanloo,Ali Nakhaei Pour,Fateme Moosavi
Zahra Keyvanloo
The adsorption and diffusion of synthesis gas components (methanol, ethanol, H2, CO2, and CO molecules) in ZIF-7 by grand canonical Monte Carlo and molecular dynamics simulation were investigated. The initial diffusion coefficient at the be...
The aggregation of multiple miR-29a cancer biomarkers induced by graphene quantum dots: Molecular dynamics simulations [0.03%]
石墨烯量子点诱导的多个miR-29a癌症生物标志物聚集：分子动力学模拟
Saowalak Natmai,Nattapon Kuntip,Deanpen Japrung et al.
Saowalak Natmai et al.
MicroRNAs (miRNAs) are small non-coding RNAs that play a role in regulating gene expression. MiRNAs are focused on as potential cancer biomarkers due to their involvement in the cancer development. New effective techniques for extracting mi...
Effects of oxidizing molecules on the thermal decomposition of TTDO by ab initio molecular dynamics simulations [0.03%]
基于从头算分子动力学模拟的氧化分子对TTDO热解的影响
Jincheng Ji,Weihua Zhu
Jincheng Ji
Oxidizing molecules play a very important role in improving the comprehensive properties of energetic materials. Recently, a series of energetic cocrystals containing 2,4,6-triamino-1,3,5-triazine-1,3-dioxide (TTDO) and oxidizing molecule h...
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target [0.03%]
肺炎克雷伯菌假想蛋白质的基因功能和结构注释及作为药物靶点的潜力研究
Vishakha Singh,Poonam Dhankhar,Vikram Dalal et al.
Vishakha Singh et al.
Klebsiella pneumonia is known to cause several nosocomial infections in immunocompromised patients. It has developed resistance against a broad range of presently available antibiotics, resulting in high mortality rates in patients and decl...
Exploring the multiple conformational states of RNA genome through interhelical dynamics and network analysis [0.03%]
基于螺旋间动态和网络分析探究RNA基因组的多重构象状态
Omkar Singh,Pushyaraga P Venugopal,Apoorva Mathur et al.
Omkar Singh et al.
The structural variation of RNA is often very transient and can be easily missed in experiments. Molecular dynamics simulation studies along with network analysis can be an effective tool to identify prominent conformations of such dynamic ...
Structural fractal analysis of the active sites of acetylcholinesterase from various organisms [0.03%]
来自不同生物的乙酰胆碱酯酶活性位点的结构分形分析
Veniamin Grigorev,Oleg Tinkov,Ludmila Grigoreva et al.
Veniamin Grigorev et al.
Acetylcholinesterase (AChE) is the object of many studies due to the fact that it plays an important role in the vital activity of organisms. In particular, when new AChE inhibitors are developed, much attention is paid to the specificity o...
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3 [0.03%]
基于细胞色素P450 9Q3的烟碱类杀虫剂对蜜蜂不同毒性作用机制的计算研究
Xin Wang,Jing Shuai,Yijin Kong et al.
Xin Wang et al.
The honey bee, Apis mellifera, shows variation in sensitivity to imidacloprid and thiacloprid, which does not reside at the target site but rather in the rapidly oxidative metabolism mediated by P450s (such as a single P450, CYP9Q3). An in ...
Molecular insight into the systematic affinity and selectivity of partner recognition sites between the WW1 and WW2 domains of human KIBRA neuroprotein [0.03%]
人类KIBRA神经蛋白WW1和WW2结构域配体识别位点结合亲和力及选择性机制的分子动力学模拟研究
Kai Wang,Baoqiang Li,Lei Ge et al.
Kai Wang et al.
Human KIBRA, a member of the WWC family proteins, is an upstream regulator of the Salvador/Warts/Hippo (SWH) signaling pathway and predominately expressed in nervous system. The protein has two functionally regulatory domains WW1 and WW2 at...
Theoretical study on the cross-linking reaction mechanism of cellulose nanofibrils initiated by fluorine [0.03%]
氟引发的纤维素纳米纤维交联反应机理研究
Hui Zhang,Xia Du,Chi Deng et al.
Hui Zhang et al.
Theoretical investigation on the cross-linking reaction process and mechanism of cellulose nanofibrils (CNFs) initiated by fluorine is accomplished by density functional theory. Three reaction pathways generated aldehyde and ester are ident...