moleculardynamicssimulations相关论文
Targeting a cryptic allosteric site of SIRT6 with small-molecule inhibitors that inhibit the migrati
SIRT6 belongs to the conserved NAD+-dependent deacetylase superfamily and mediates multiple biological and pathological ......
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Molecular-Level Understanding of Solvation Structures and Vibrational Spectra of Ethylammonium Nitra
Molecular dynamics simulations have been performed to explore the solvation structures and vibrational spectra of ethyla......
Cement is the most used material in the world.Thanks to its low cost, it is he only material that can satisfy the growin......
In recent years,besides photocatalysis,much attention than ever before has focused on the nanoporous TiO2 in the applica......
Most synthetic materials,when subjected to dynamic stress,will undergo microstructural damage.Conversely,biological tiss......
Base-flipping dynamics from an intrahelical to an extrahelical state exerted by thymine DNA glycosyl
Thymine DNA glycosylase(TDG)is a DNA repair enzyme that excises a variety of mismatched or damaged nucleotides(nt),e.g.,......
Molecular Dynamics Simulations and Elastic Network Analysis of Ribose-binding protein Conformational
Background: The ribose-binding protein (RBP) from Escherichia coli is one of the representative structures of the peripl......
Background: A recombinant carboxylesterase, cloned from Pseudomonas putidaand designated as rPPE, is capable of catalyzi......
The roles of R2-carboxylate substitutent in determining binding affinity and interaction mode of tri
Protein kinase CK2 is involved in a variety of important cellular physiological processes and aberrant CK2 activity is a......
Background: Human complement receptor type 2 (CR2/CD21), a cell surface protein highly expressed on B cells and follicul......
Exploring the mechanism of the mutation-caused constitutive activity of GPCR by a computational stud
G-protein-coupled receptors(GPCRs)are important drug targets,which are in general activated by ligands and deliver signa......
Unraveling the Dynamic Characteristics of the Boron-Nitrogen Interaction and Its Possible Implicatio
2-Aminoethoxydiphenyl borate(2-APB)a membrane permeable reagent that has extensive interactions with a bunch of membrane......
Graphene,since successfully isolated in 2004 [1],has been evoking a worldwide research on two-dimensional(2D)single-laye......
Low-dimensional silicon nanostructures are being increasingly adopted in various silicon-based technologies,attracting g......
The clathrate hydrate,ice-like crystalline compounds comprised of guest molecules trapped inside hydrogen-bonded water c......
Engineered thermal transport in chain-oriented conducting polymers for enhanced thermoelectric effic
Thermoelectric polymers should be electron-crystal and phonon-glass to efficiently interconvert heat and electricity,whi......
What are the effects of the serine triad on proton conduction of an influenza B M2 channel? An inves
The tetrameric influenza B M2 channel(BM2),an acid activated proton channel,is important in the influenza virus B lifecy......
New Insights into the Activation of Lingulodinium Polyedrum Luciferase Revealed by Molecular Dynamic
Lingulodinium Polyedrum is a marine bioluminescent dinoflagellate specie.Luciferase(LCF)regulates its bioluminescence vi......
A joint strategy applied to explore structural feathers of intermediate states in the activation pro
It was already suggested by experiments that there should be multiple intermediate states in the activation process for ......
Graphdiyne is a new 2D material with crystal structure comprising benzene and alkyne units.It shows excellent mechanical......
In this work,molecular dynamics(MD)simulations are performed to interpret the molecular mechanism for the hybrid absorpt......
Structural basis for low-affinity binding of non-R2 carboxylate substituted tricyclic quinoline anal
Protein kinase CK2 is a multifunctional serine/threonine kinase that is involved in a broad range of physiological event......
The highly conserved ClpP protease consists of two heptameric rings that enclose a large chamber containing 14 proteolyt......
Identification of key residues in protein functional movements by using molecular dynamics simulatio
The realization of protein functional movement is usually accompanied by specific conformational changes,and there exist......
Molecular dynamics simulations provide insight into the mechanism of the mutation-caused constitutiv
G-protein-coupled receptors(GPCRs)are versatile signal regulators and pivotal targets for wide spectrum of diseases ......
Conformational Dynamics during the Interactions between human Islet Amyloid Polypeptide and Cellular
Human islet amyloid polypeptide(hIAPP)is an intrinsically disordered peptide,whose amyloid fibrils are found in 90%p......
β-Mannanase has been widely used in industries such as food and feed processing and thus has been a target enzyme f......
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Investigating the large-scale conformational change of membrane proteins using molecular dynamics si
Large-scale conformational change is frequently essential for the proper functioning of macromolecules,especially fo......
Coexistence of α-helical and β-sheet structures in Membrane-boundhuman IAPP Indicates Two Distinct A
The human islet amyloid polypeptide(hIAPP),an intrinsically disordered peptide,isassociated with type Ⅱ diabetes(T2......
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Structural basis for decreased binding affinity of tricyclic quinoline analogs to CK2αdue to the pos
Protein kinase CK2 is involved in a variety of important cellular physiological processes and aberrant CK2 activity ......
The absorption of CO2is of importance in carbon capture,utilization,and storage technology for greenhouse gas control.In......
Theoretical prediction on the local structure and transport properties of molten alkali chlorides by
In this work,the local structure and transport properties of three typical alkali chlorides(LiCl,NaCl,and KCl)were inves......
