A comprehensive tool for accurate identification of methyl-Glutamine sites [0.03%]
一种准确识别甲基谷氨酰胺位点的综合工具
Sharaf J Malebary,Ebraheem Alzahrani,Yaser Daanial Khan
Sharaf J Malebary
Methylation is a biochemical process involved in nearly all of the human body functions. Glutamine is considered an indispensable amino acid that is susceptible to methylation via post-translational modification (PTM). Modern research has p...
Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation [0.03%]
单层和双层碳氮纳米片膜通过分子动力学模拟高效海水淡化研究
Negin Karimzadeh,Jafar Azamat,Hamid Erfan-Niya
Negin Karimzadeh
Water desalination through membranes is an excellent way to access drinking water. Among two-dimensional nanosheet membranes for water desalination, carbon nitride (C2N) nanosheet has been considered as a promising membrane by researchers b...
From molecular dynamics to quantum mechanics of misfolded proteins and amyloid-like macroaggregates applied to neurodegenerative diseases [0.03%]
从分子动力学到神经退行性疾病中错误折叠蛋白和类似淀粉样大聚集体的量子力学研究
Jean-Numa Gillet
Jean-Numa Gillet
A misfolded protein compared with its native state lacks its biological function resulting in cell dysregulations and often death. Outdated hypotheses on protein folding must be revised: More realistic molecular models, focusing not only on...
Statistical potentials for RNA-protein interactions optimized by CMA-ES [0.03%]
通过CMA-ES优化的RNA-蛋白相互作用统计势函数
Takayuki Kimura,Nobuaki Yasuo,Masakazu Sekijima et al.
Takayuki Kimura et al.
Characterizing RNA-protein interactions remains an important endeavor, complicated by the difficulty in obtaining the relevant structures. Evaluating model structures via statistical potentials is in principle straight-forward and effective...
Identification of potential antileishmanial agents via structure-based molecular simulations [0.03%]
通过基于结构的分子模拟识别潜在的抗利什曼原虫药物
Nima Razzaghi-Asl,Niloufar Hashemi
Nima Razzaghi-Asl
Leishmaniasis is a parasitic disease with frequent annual incidence. An important issue in chemotherapy is the emergence of resistance, toxicity and lack of cost-effectiveness within current drugs. Therefore, it is of utmost importance to d...
Molecular insights into the selective binding mechanism targeting parallel human telomeric G-quadruplex [0.03%]
针对平行型人端粒G-四链体的选择性结合机制的分子研究洞察
Yue Wang,Guo Li,Tong Meng et al.
Yue Wang et al.
Stabilizing human telomere DNA G-quadruplex (G4) proves a promising anti-cancer strategy. Though plenty of G4 stabilizing molecules have been reported, little is known about their selective binding mechanism among various G4s. Recently, a d...
Charge controlled capture/release of CH4 on Nb2CTx MXene: A first-principles calculation [0.03%]
Nb2CTx MXene表面CH4的捕获/释放的电荷控制：第一性原理计算
Xiaojing Lv,Shujie Zhang,Junkai Wang et al.
Xiaojing Lv et al.
Methane is not only the main cause of coal mine accidents but also a contributor to global warming, meanwhile, it is clean energy. It is necessary to find an advanced material which can capture methane efficiently for its utilization. In th...
Formulation design and mechanism study of hydrogel based on computational pharmaceutics theories [0.03%]
基于计算药学理论的凝胶剂型设计及其机理研究
Xingxing Dai,Liping Chen,Yuyao Liao et al.
Xingxing Dai et al.
Formulation design and mechanism study of the drug delivery system (DDS) is an important but difficult subject in pharmaceutical research. The study of formulation factors is the most time- and labor-consuming work of formulation design. In...
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy [0.03%]
分子大小和分子结构：基于信息熵的化学反应变化区分
Denis Sabirov,Alina A Tukhbatullina,Igor S Shepelevich
Denis Sabirov
Structural descriptors take the central place in the digitalization of chemical reactions. Information entropy is one of such descriptors that has been a seminal for numerous derivative indices. Previously, we have studied the rules of calc...
Molecular simulation probes the potency of resveratrol in regulating the toxic aggregation of mutant V30M TTR fibrils in Transthyretin mediated amyloidosis [0.03%]
分子模拟揭示白藜芦醇在调控转甲状腺素蛋白介导的淀粉样变性中突变V30M TTR纤维毒性聚集方面的潜力
G Chandrasekhar,E Srinivasan,P Chandra Sekar et al.
G Chandrasekhar et al.
Transthyretin (TTR) mediated amyloidosis is a highly ruinous illness that affects various organs by aggravating the deposition of misfolded or mutated TTR protein aggregates in tissues. Hence, hindering the formation of TTR amyloid aggregat...