unifying molecular dynamics and electronic structure
Tài liệu Báo cáo khoa học: Influence of modulated structural dynamics on the kinetics of a-chymotrypsin catalysis Insights through chemical glycosylation, molecular dynamics and domain motion analysis pptx
... the p-nitroanilide (pNA) substrate Glycoconjugate modelling and molecular dynamics simulations For all molecular modelling and molecular dynamics (MD) simulation experiments the yasara suite of ... (2001) Effect of glycosylation on structure and dynamics of MHC class I glycoprotein: a molecular dynamics study Biopolymers 59, 1123 Mukhopadhyay C (1998) Molecular dynamics simulation of glycoprotein-glycans ... and K Griebenow Structural dynamics and serine protease catalysis Table Kinetic and thermodynamic parameters derived from amide H D exchange rates for a-CT and for the various lactose-a-CT and...
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Báo cáo hóa học: " Crystal and electronic structure of PbTe/CdTe nanostructures" pot
... analysis and drafted the manuscript PS made the tight-binding parameterization RB and PK conceived of the study, participated in its design and coordination, analyzed and interpreted data, and wrote ... Wells: Magnetooptics, Four-Wave Mixing, and Band Structure IEEE J Quant Electron 1988, 24:1727 Lach-hab M, Keegan M, Papaconstantopoulos DA, Mehlc MJ: Electronic structure calculations of PbTe J Phys ... calculated near the top of the valence band (in p-type) or the bottom of the conduction band (in n-type) To check how introducing nanostructures of different size and shape changes DOS of the carriers...
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STUDY ON LATTICE AND ELECTRONIC STRUCTURES AT THE SURFACE OF BATIO3 THIN FILMS BY DFT METHOD
... the band gap reducing, the downward broadening of both valence and conducting bands and two additional peaks at -2.7 and -0.4 eV (no.2d and 2f) which have the origin of STUDY ON LATTICE AND ELECTRONIC ... Fermi level bands no.3 and no.4 are unoccupied Bands no.2 and no.3 are the highest occupied and lowest unoccupied bands which are well-known as valence and conductive bands respectively (b), ... Table The location and DOS peak structure of energy bands of bulk material and under-investigation films in eV Bulk Band no.1 Peak 1a 1b Band no.2 Peak 2a 2b 2c 2d 2e 2f Band no.3 Peak 3a 3b...
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Báo cáo khoa học: Molecular dynamics structures of peptide nucleic acidÆDNA hybrid in the wild-type and mutated alleles of Ki-ras proto-oncogene ppt
... strand, and GA(23–24) (Fig 2C) and AT(24–25) (Fig 2D) steps of the PNA strand, flanking the A24 C7 mismatch in PDwt (Scheme 1), and the corresponding AT(6–7) & TC(7–8) steps of the DNA strand ... bond distances (C and E) and angles (D and F) over ns dynamics Note the strong preference for N1(A24) .N4(C7) hydrogen bond beyond 220 ps (C and D) Conformation of the PNA strand in PNAÆDNA duplexes ... constraints: Molecular dynamics of n-alkanes J Comp Phys 23, 327–341 64 Simmerling C, Elber R & Zhang J (1995) MOIL-View – A program for visualization of structure and dynamics of biomolecules and STO...
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Fundamentals of Quantum Chemistry Molecular Spectroscopy and Modern Electronic Structure Computations Michael P. Mueller
... momentum terms and mass coordinates s and r The reduced mass of the system, This reduces the expressions for and in terms of and are now expressed in terms of the center of is defined as and and to the ... mechanics can be used to explain and predict experimental observation The last chapter of the text focuses on the understanding and the approach to doing modern day electronic structure computations of ... Since the sine and cosine functions will oscillate from +1 to –1, the constants a and b in Equation 1-9 and likewise the constants A and B in Equation 1-11 are related to the amplitude and phase of...
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Tài liệu Báo cáo khoa học: Analysis of the molecular dynamics of medaka nuage proteins by fluorescence correlation spectroscopy and fluorescence recovery after photobleaching doc
... time point t, T0 and Tt represent the uorescence in the whole cell at time points and t, respectively, and B0 and Bt represent the uorescence in the bleached region at time points and t Diffusion ... or olvasRFP fusion gene, and diffusion analysis by FCS and FRAP was performed As shown in Fig 4A, OlvasGFP and NanosRFP colocalized on the granules in the cytoplasm, and similarly, Olvas RFP ... nuage in the PGC 344 Merge Fig Olvas, Nanos and Tudor fusion proteins expressed in the HeLa cell form granules olvasGFP and nanosRFP (A), and olvas RFP and tudorGFP (B), were cotransfected into...
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Báo cáo khoa học: NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist Structural implications for the MHC II (I-Au)–peptide complex from docking calculations ppt
... between Ser79 N and Asn69a Od1 and Ser79 Oc and Asn69a Od1 This hydrogen bond is important for the overall I-Au–MBP stabilization, because Fig Structure and sequence alignments (A) Structure of ... for residues P5 and P8 (exposed) and P4, P6 and P9 (buried) according to the X-ray structure of the MBP(86–102) epitope complexed to MHC II Figure 9C,D illustrates the structure and sequence alignment ... Materials and methods) Structure in aqueous solution A family of 200 structures was calculated for both analogues in aqueous solution The 20 structures with the lowest total energy and NOE ˚...
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Molecular dynamics simulations of the tensile and melting behaviours of silicon nanowires
... pentagonal and hexagonal SiNWs along the /11 0S direction Justo et al [24] reported classical molecular dynamic simulations of silicon nanowires of various shapes and orientations Menon [20] and Ponomareva ... potential consists of two- and three-body interaction terms and were originally fitted to describe the crystalline and liquid silicon phases This potential consists of sums of two- and three-body interaction ... active slip system The silicon is a diamond structure and its slip plane is {111} [30], and in the present simulation the load is along the [11 0] orientation and the resolved shear stress on the (111)...
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![Structures and electronic properties of si nanowires grown along the [1 1 0] direction role of surface reconstruction](https://media.store123doc.com/images/document/14/rc/td/small_tdu1394959072.jpg)
Structures and electronic properties of si nanowires grown along the [1 1 0] direction role of surface reconstruction
... analysis of the electronic structure for stable NWs clarifies that the surface reconstruction on nanowire facets crucially affects the electronic structure Fig shows the Kohn-Sham band structure of ... direct band gap character Summary We have investigated atomic and electronic structures of silicon NWs along the [1 0] direction based on first-principles pseudopotential calculations For atomic structure, ... buckling structure [19] and p-bonded chain [20] configurations, because recent calculations for flat Si(1 1) surfaces have shown that the p-bonded structure is unstable compared to the buckling structure...
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Electronic structure and magneto optical properties of solids v antonov, b harmon, a yaresko
... by both functionals [84, 85] A= TLFeBOOK 12 ELECTRONIC STRUCTURE AND MO PROPERTIES OF SOLIDS In a study of the band structure of V and Cu, Norman and Koelling [86] found that the LMH potential ... investigations of the electronic structure, optical, MO, and XMCD properties of compounds and multilayered structures Chapter of this book is of an introductory character and presents the theoretical ... ELECTRONIC STRUCTURE AND MAGNETO-OPTICAL PROPERTIES OF SOLIDS TLFeBOOK This page intentionally left blank TLFeBOOK Electronic Structure and Magneto-Optical Properties...
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Báo cáo khoa học: Surface-enhanced vibrational spectroscopy for probing transient interactions of proteins with biomimetic interfaces: electric field effects on structure, dynamics and function of cytochromec doc
... demands are imposed on the sensitivity and selectivity of the methodology, which should provide molecular structure and dynamics information In this article, we present the potential of Raman and ... equilibrium, and induce and align molecular dipoles in the macromolecule [6], thereby causing structural changes within the macromolecule that may eventually affect the reaction mechanism and dynamics ... physiological processes of cytochrome c Methodology Raman and IR spectroscopy are molecular structuresensitive techniques, as the frequencies and band intensities of vibrational transitions represent...
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Báo cáo khoa học: Structural flexibility in Trypanosoma brucei enolase revealed by X-ray crystallography and molecular dynamics pdf
... sulfate_1 and sulfate_2 structures, respectively Fig (A) Projections of the six new crystal structures and molecular dynamics trajectories on to EVs and resulting from the essential dynamics analysis ... Backbone structure is shown for the other three structures only for loops 1–4, which are labelled Note the gaps in loops and of the sulfate_1 structure and the loop gap in the sulfate_2 structure ... PEP and PAH_1 structures is shown in Fig Unexpected variability in inhibitor complex structures Comparison of the substrate and inhibitor complexes shows that the His156-out and His156-in structures...
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Báo cáo khoa học: Well-defined secondary structures Information-storing molecular duplexes and helical foldamers based on unnatural peptide backbones pot
... regio-specificity and can thus act as molecular manipulators Specifically, the molecular strands involve oligoamides consisting of meta-substituted benzene rings linked by glycine residues The amide O and H ... of the molecular strands, leading to the formation of supramolecular polymers Instead, it was discovered that each eight-H-bonding strand associated with one separate complementary strand; however, ... strand; however, like many biomacromolecules, the molecular strands adopted a well-defined, folded conformation (Fig 6) Fig Single strands and Each strand consisting of two identical four-H-bonding...
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molecular dynamics simulation of thermal and thermomechanical phenomena in picosecond laser material interaction
... dt2 j6¼i displacement velocity ð1Þ where mi and ri stand for the mass and position of atom i, respectively Fij is the interaction force between atoms i and j, which is calculated from the Lennard–Jones ... used, and are listed in Table [22,23] The thermal conductivity and specific heat have been adjusted based on the MD simulation results [24] Results and discussions In this work, the thermal and ... cells in both x and y directions, and 320 fcc unit cells in the z direction This target consists of 1,310,720 atoms, and measures 17.32 nm in both x and y directions, and 173.25 nm in the z direction...
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molecular dynamics studies of ultrafast laser induced phase and structural change in crystalline silicon
... of crystalline-liquid and liquid-amorphous silicon; and the second focus is to understand the resulting microstructure, i.e., crystalline vs amorphous, and the qualitative and quantitative relations ... excited from the valence band to the conduction band Then the hot electrons will relax and combine with holes and transfer energy to the lattice atoms However, the electronic process is beyond ... melt depth and near the equilibrium melting temperature, and then accelerated as the temperature is reduced The final microstructures and the computed resolidification front velocity and temperature...
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molecular dynamics simulation of heat transfer and phase change during
... S., and Kuroki, M., 1993, "Molecular Dynamics Study of Solid Melting and Vaporization by Laser Irradiation," International Journal of Heat and Mass Transfer, 36, pp 20612067 Herrmann, R F W., and ... 10 ps, the lattice structure is still preserved in the target At about 10 ps, melting starts, and the lattice structure is destroyed in the melted region and is replaced by a random atomic distribution ... S., and Garrison, J., 1997, "Molecular Dynamics Model for Laser Ablation and Desorption of Organic Solids," Journal of Physical Chemistry B, 101, pp 2028-2037 Zhigilei, L V., Kodali, P B S., and...
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molecular dynamics simulation of heat transfer and phase change during
... S., and Kuroki, M., 1993, "Molecular Dynamics Study of Solid Melting and Vaporization by Laser Irradiation," International Journal of Heat and Mass Transfer, 36, pp 20612067 Herrmann, R F W., and ... 10 ps, the lattice structure is still preserved in the target At about 10 ps, melting starts, and the lattice structure is destroyed in the melted region and is replaced by a random atomic distribution ... S., and Garrison, J., 1997, "Molecular Dynamics Model for Laser Ablation and Desorption of Organic Solids," Journal of Physical Chemistry B, 101, pp 2028-2037 Zhigilei, L V., Kodali, P B S., and...
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molecular dynamics simulation of heat transfer and phase change during
... S., and Kuroki, M., 1993, "Molecular Dynamics Study of Solid Melting and Vaporization by Laser Irradiation," International Journal of Heat and Mass Transfer, 36, pp 20612067 Herrmann, R F W., and ... 10 ps, the lattice structure is still preserved in the target At about 10 ps, melting starts, and the lattice structure is destroyed in the melted region and is replaced by a random atomic distribution ... S., and Garrison, J., 1997, "Molecular Dynamics Model for Laser Ablation and Desorption of Organic Solids," Journal of Physical Chemistry B, 101, pp 2028-2037 Zhigilei, L V., Kodali, P B S., and...
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Báo cáo hóa học: "Molecular Dynamics Simulations of the Roller Nanoimprint Process: Adhesion and Other Mechanical Characteristics" pot
... the process of nanoimprinting a and roller imprinting (b and d) a and b were simulated at room temperature and c and d were simulated at a temperature of 400 K and 500 K, respectively simulations ... study are to understand the deformation behavior of imprinted film and the effect of adhesion and friction with changes of the roller tooth geometry, imprint temperature, and imprint depth using ... characteristic width and height of the roller tooth were both nm The roller was composed of 11294 atoms The width and height of the Au substrate, which was composed of 99840 atoms, were 32.6 and 21.2 nm,...
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Tìm thêm: xác định các nguyên tắc biên soạn khảo sát các chuẩn giảng dạy tiếng nhật từ góc độ lí thuyết và thực tiễn khảo sát chương trình đào tạo của các đơn vị đào tạo tại nhật bản khảo sát chương trình đào tạo gắn với các giáo trình cụ thể xác định thời lượng học về mặt lí thuyết và thực tế tiến hành xây dựng chương trình đào tạo dành cho đối tượng không chuyên ngữ tại việt nam điều tra đối với đối tượng giảng viên và đối tượng quản lí khảo sát thực tế giảng dạy tiếng nhật không chuyên ngữ tại việt nam nội dung cụ thể cho từng kĩ năng ở từng cấp độ mở máy động cơ lồng sóc hệ số công suất cosp fi p2 đặc tuyến mômen quay m fi p2 đặc tuyến tốc độ rôto n fi p2 đặc tuyến dòng điện stato i1 fi p2 động cơ điện không đồng bộ một pha sự cần thiết phải đầu tư xây dựng nhà máy thông tin liên lạc và các dịch vụ từ bảng 3 1 ta thấy ngoài hai thành phần chủ yếu và chiếm tỷ lệ cao nhất là tinh bột và cacbonhydrat trong hạt gạo tẻ còn chứa đường cellulose hemicellulose chỉ tiêu chất lượng theo chất lượng phẩm chất sản phẩm khô từ gạo của bộ y tế năm 2008 chỉ tiêu chất lượng 9 tr 25