moleculardynamicssimulation相关论文
Mechanism of microweld formation and breakage during Cu-Cu wire bonding investigated by molecular dy
Currently,wire bonding is the most popular first-level interconnection technology used between the die and package termi......
The rapid development of molecular dynamics (MD) simulations, as well as classical and reactive atomic potentials, has e......
Boronic acid-containing diarylpyrimidine derivatives as novel HIV-1 NNRTIs:Design, synthesis and bio
Drug resistance remains to be a serious problem with type I human immunodeficiency virus (HIV-1) non-nucleoside reverse ......
Based on molecular dynamics simulations,we have studied the wetting behaviors of water on the talc-like surface with dif......
等离子体与壁面材料的相互作用是实现在经济上可行的聚变能应用的主要挑战之一。目前金属钨（W）凭借其优异的热机械性能、良好的抗腐......
3D-QSAR,Molecular Docking and Molecular Dynamics Simulations of 3-Phenylsulfonylaminopyridine Deriva
The p110α,catalytic subunit of PI3Kα,was the primary phosphoinositide 3-kinases (PI3Ks)isoform involved in oncogenic R......
In addition to electrical insulation properties,the thermal properties of nanodielectrics,such as glass transition tem-p......
Coherent second phase often exhibits anisotropic morphology with specific orientations with respect to both the second a......
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Molecular dynamics (MD) simulations using the polymer consistent force field (PCFF) were adopted to investigate the pres......
The Polycyclic Aromatic Hydrocarbons(PAHs)in asphalt binder is known as an important criteria to evaluate the health haz......
The mechanical properties of Cu-Al gradient structure from the tensile test have been investigated by molecular dynamics......
Deformation behaviors of amorphous and crystal Zr-Si alloys under tension: a molecular dynamics stud
The mechanical properties of amorphous and crystal Zr-Si alloy under tensile deformation have been investigated by molec......
Super absorbent polymer (SAP) is an important type of functional polymer.Its super absorbent, excellent water-holding ca......
A large-scale genome-wide association study for nanoparticle C60 uncovers mechanisms of nanotoxicity
Nano-scale particle now is attracted much attention for its biomedical applications, in particular for the diagnostic an......
Based on the attachment energy model,the crystal morphology and crystallization behavior of n-octadecane were predicted ......
Molecular Dynamics Simulation Study of a Polynorbornene Based Proton Exchange Membrane in Comparison
Molecular dynamics simulation technique was employed to calculate the theoretical proton conductivity and methanol perme......
The composition-dependent mechanical and thermal transport properties of carbon/silicon core/shell n
Molecular dynamics (MD) simulations are performed to study the composition-dependent Youngs modulus and thermal conducti......
The structure of SiO2-Al2O3/AlF3-BaO/BaF2-Na2O/NaF glasses were simulated using molecular dynamics (MD) simulations with......
The molecular dynamics simulation studies on the microstructure evolution properties of liquid Ca-Mg alloys during the r......
Transport of fluid at the nanoscale is crucial for the design and fabrication of nanofluidic devices [1].Transport mecha......
Interfaces and grain boundaries play a critical role in determining the physical and electrical properties of complex ma......
The antibiotics sulfamethoxazole (SMX) as a micropollutant in the aquatic environment has received increasing attention.......
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Experimental and theoretical studies of four allyl imidazolium-based ionic liquids as green inhibito
In this work,four allyl imidazolium-based ionic liquids(ILs)with various length of alkyl chains were developed for the c......
Targeted of oncogenic hotspot mutant forms,p110αH1047R and p110αH1047L in p110α/ΔNp63α complex affec
Objective Hotspot constitutive activating of phosphatidylinositol 3 kinase(PI3K)signaling plays a critical role in metas......
In Silico Prediction of Binding Modes between Glucagon-Like Peptide-1 Receptor and Its Endogenous Ag
Diabetes,as a chronic metabolic disorder,has become the third major disease threatening the health of human being,and ty......
The estrogen related receptor α(ERRα)as a subtype of estrogen related receptors was the first found nuclear receptors[......
Definition of the binding mode of phosphoinositide 3-kinase α-selective inhibitor A-66S through mole
Activation of the phosphatidylinositol 3-kinase α(PI3Kα)is commonly observed in human cancer and is critical for tumou......
The environmental endocrine disruptor p-nitrophenol interacts with FKBP51, a positive regulator of a
Objective: Although it was shown that p-nitrophenol is anti-androgenic in vivo,the molecular details of how p-nitropheno......
Exploring Peptide Competitive Inhibition of Botulinum Neurotoxin A Binding to SV2 Protein using Mole
Botulinum neurotoxins(BoNTs)are known as the most toxic natural substances.Synaptic vesicle protein 2(SV2)has been propo......
Study on the Interaction between BLFcin6 and three Different Membrane by Molecular Dynamics Simulati
Background: Cell Penetrating Peptides are a kind of small molecular peptides.These peptides are composed of 5-30 amino a......
Background: DSS1 is a small acidic protein that regulates the functional integrity of multiple protein complexes involve......
Background: 14-3-3σ is a member of a highly conserved family of 14-3-3 proteins that has a double-edged sword role in h......
Study on the interactions between Euphorbia factor L713283 ligand and β-tubulin using molecular simu
Background: Euphorbia factor L713283 is a new lathyrane diterpene isolated from Euphorbia lathyris and shows strong anti......
Cyclic α-conotoxin Vc1.1(cVc1.1)(Fig 1)is an orally active peptide with analgesic activity in rat model of neuropathic ......
Interaction of Menthol with Mixed-Lipid Bilayer of Stratum Corneum: A Coarse-Grained Simulation Stud
Menthol is a widely used penetration enhancer in clinical medicine due to its high efficiency and relative safety.Althou......
The overexpression of human epidermal growth factor receptor(HER-2) is associated with some specific cancers including b......
Background: Geobacter sulfurreducens can transfer electrons to extracellular electron acceptors through its pilus[1-3].T......
Rational design of a carboxylic esterase RhEst1 based on computational analysis of substrate binding
A new carboxylic esterase RhEst1 which catalyzes the hydrolysis of (S)-(+)-2,2-dimethylcyclopropanecarboxylate (S-DmCpCe......
Most natural protein sequences have resulted from millions or even billions of years of evolution.How they differ from r......
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The Study of Conformational Transition Characteristics of Intrinsically Disordered FlgM Protein of H
Background: The homologous FlgM proteins have varieties of disordered degree and temperature adaptability, and the disor......
Background: Leukocyte β2 integrins of LFA-1, Mac-1, and αxβ2 are constituted with the same β2 subunit and highly hom......
Sequential and Conformational Characters of Intrinsically Disordered Proteins (IDPs) and Their Compl
Background: Intrinsically disordered proteins (IDPs) are a class of proteins which lack a unique tertiary structure unde......
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Polypeptide drugs cause increasing attention due to their application in clinical treatment.On the one hand, many linear......
The rapid emergence of cross-resistance to the integrase strand transfer inhibitors (INSTIs) has become a serious proble......
