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La ricerca find articoli where soggetti phrase all words 'MOLECULAR-DYNAMICS SIMULATION' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 1844 riferimenti
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    1. Ohvo-Rekila, H; Ramstedt, B; Leppimaki, P; Slotte, JP
      Cholesterol interactions with phospholipids in membranes

      PROGRESS IN LIPID RESEARCH
    2. Yarovsky, I; Evans, E
      Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins

      POLYMER
    3. Okada, O; Furuya, H; Kanaya, T
      Molecular dynamics simulation of cis-1,4-polybutadiene. 2. Chain motion and origin of the fast process

      POLYMER
    4. Grigoras, S; Gusev, AA; Santos, S; Suter, UW
      Evaluation of the elastic constants of nanoparticles from atomistic simulations

      POLYMER
    5. Jin, WZ; Boyd, RH
      Time evolution of dynamic heterogeneity in a polymeric glass: a molecular dynamics simulation study

      POLYMER
    6. Faller, R; Muller-Plathe, F
      Modeling of poly(isoprene) melts on different scales

      POLYMER
    7. Ettrich, R; Melichercik, M; Teisinger, J; Ettrichova, O; Krumscheid, R; Hofbauerova, K; Kvasnicka, P; Schoner, W; Amler, E
      Three-dimensional structure of the large cytoplasmic H-4-H-5 loop of Na+/K+-ATPase deduced by restraint-based comparative modeling shows only one ATPbinding site

      JOURNAL OF MOLECULAR MODELING
    8. Sherman, DM
      Quantum chemistry and classical simulations of metal complexes in aqueous solutions

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    9. Krishnamoorthy, I; Krishnamoorthy, G
      Probing the link between proton transport and water content in lipid membranes

      JOURNAL OF PHYSICAL CHEMISTRY B
    10. Hasegawa, T; Nishijo, J; Imae, T; Huo, Q; Leblanc, RM
      Selective observation of boundary water near a solid/water interface by variable-angle polarization specific attenuated total reflection infrared spectroscopy and principal-component analysis

      JOURNAL OF PHYSICAL CHEMISTRY B
    11. Clancy, TC; Jang, JH; Dhinojwala, A; Mattice, WL
      Orientation of phenyl rings and methylene bisectors at the free surface ofatactic polystyrene

      JOURNAL OF PHYSICAL CHEMISTRY B
    12. Mizutani, Y; Kitagawa, T
      Ultrafast structural relaxation of myoglobin following photodissociation of carbon monoxide probed by time-resolved resonance Raman spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Branca, C; Magazu, S; Maisano, G; Migliardo, F; Migliardo, P; Romeo, G
      alpha,alpha-trehalose/water solutions. 5. Hydration and viscosity in dilute and semidilute disaccharide solutions

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. Lefohn, AE; Ovchinnikov, M; Voth, GA
      A multistate empirical valence bond approach to a polarizable and flexiblewater model

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. Vikhrenko, VS; Schwarzer, D; Schroeder, J
      Microscopic description of vibrational energy relaxation in supercritical fluids: On the dominance of binary solute-solvent contributions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    16. Wright, K; Cygan, RT; Slater, B
      Structure of the (10(1)over-bar4) surfaces of calcite, dolomite and magnesite under wet and dry conditions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    17. Cao, DP; Wang, WC
      Grand canonical Monte Carlo simulation of methane adsorbed in layered pillared pores

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    18. de Leeuw, NH; Parker, SC
      Surface-water interactions in the dolomite problem

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    19. Svedung, H; Krems, R; Markovic, N; Nordholm, S
      Pair-potential model for simulation of collisional energy transfer: quantum effects and hardness dependence

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    20. Kab, G; Vikhrenko, VS
      Vibrational cooling of a highly excited anharmonic oscillator: Evidence for strong vibration-rotation coupling during relaxation

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    21. Ermoshin, VA; Engel, V
      Femtosecond pump-probe fluorescence signals from classical trajectories: comparison with wave-packet calculations

      EUROPEAN PHYSICAL JOURNAL D
    22. van Gunsteren, WF; Burgi, P; Peter, C; Daura, X
      The key to solving the protein-folding problem lies in an accurate description of the denatured state

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    23. Iovino, M; Falconi, M; Marcellini, A; Desideri, A
      Molecular dynamics simulation of the antimicrobial salivary peptide histatin-5 in water and in trifluoroethanol: a microscopic description of the water destructuring effect

      JOURNAL OF PEPTIDE RESEARCH
    24. Lung, FDT; Lang, YQ; King, CR; Varady, J; Wu, XW; Wang, S; Roller, PP
      Functional preference of the constituent amino acid residues in a phage-library-based nonphosphorylated inhibitor of the Grb2-SH2 domain

      JOURNAL OF PEPTIDE RESEARCH
    25. Kissel, R; Urbassek, HM
      Sputtering of a Au surface covered with large spherical clusters

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    26. Carles, S; Desfrancois, C; Schermann, JP; Berges, J; Houee-Levin, C
      Rydberg electron-transfer spectroscopy and ab initio studies of dimethylsulfoxide-water neutral and anion dimers

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    27. ten Bosch, A
      Transport in nanopores

      SEPARATION AND PURIFICATION TECHNOLOGY
    28. Hongo, K; Mizuseki, H; Kawazoe, Y
      A Monte Carlo simulation on the process of cluster deposition

      MATERIALS TRANSACTIONS
    29. Limoge, Y
      Numerical simulations studies of glasses

      COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE IV PHYSIQUE ASTROPHYSIQUE
    30. Zakharov, AV; Dong, RY
      The flexoelectric effect in nematic liquid crystals: A statistical-mechanical approach

      EUROPEAN PHYSICAL JOURNAL E
    31. Polson, JM; Vattulainen, I; Zhu, H; Zuckermann, H
      Simulation study of lateral diffusion in lipid-sterol bilayer mixtures

      EUROPEAN PHYSICAL JOURNAL E
    32. Zakharov, AV; Maliniak, A
      Theoretical investigations of rotational phenomena and dielectric properties in a nematic liquid crystal

      EUROPEAN PHYSICAL JOURNAL E
    33. Csajka, FS; Netz, RR; Seidel, C; Joanny, JF
      Collapse of polyelectrolyte brushes: Scaling theory and simulations

      EUROPEAN PHYSICAL JOURNAL E
    34. Lever, M; Blunt, JW; Maclagan, RGAR
      Some ways of looking at compensatory kosmotropes and different water environments

      COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR AND INTEGRATIVE PHYSIOLOGY
    35. Locci, E; Dehouck, Y; Casu, M; Saba, G; Lai, A; Luhmer, M; Reisse, J; Bartik, K
      Probing proteins in solution by Xe-129 NMR spectroscopy

      JOURNAL OF MAGNETIC RESONANCE
    36. Masuda, Y
      Solvent effect on rotational relaxation time of ammonium ion

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. Siavosh-Haghighi, A; Adams, JE
      Rotational relaxation in a nondipolar supercritical fluid: Toluene in CO2

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Pavel, D; Ball, J; Bhattacharya, S; Shanks, R; Hurduc, N; Catanescu, O
      Molecular simulation and experimental characterisation of monotropic and enantiotropic polymers containing azobenzene and diphenyl mesogens

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    39. Abu-Sharkh, BF
      Glass transition temperature of poly(vinylchloride) from molecular dynamics simulation: explicit atom model versus rigid CH2 and CHCl groups model

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    40. Nick, B; Suter, UW
      Solubility of water in polymers - atomistic simulations

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    41. Silbert, LE; Ertas, D; Grest, GS; Halsey, TC; Levine, D; Plimpton, SJ
      Granular flow down an inclined plane: Bagnold scaling and rheology - art. no. 051302

      PHYSICAL REVIEW E
    42. Ahlrichs, P; Everaers, R; Dunweg, B
      Screening of hydrodynamic interactions in semidilute polymer solutions: A computer simulation study - art. no. 040501

      PHYSICAL REVIEW E
    43. Zakharov, AV; Dong, RY
      Dielectric and elastic properties of liquid crystals - art. no. 031701

      PHYSICAL REVIEW E
    44. Jensen, MO; Mouritsen, OG; Peters, GH
      Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities - art. no. 011507

      PHYSICAL REVIEW E
    45. Miura, T; Kishi, R; Mikami, M; Tanabe, Y
      Effect of rigidity on the crystallization processes of short polymer melts- art. no. 061807

      PHYSICAL REVIEW E
    46. Morozov, IV; Norman, GE; Valuev, AA
      Stochastic properties of strongly coupled plasmas - art. no. 036405

      PHYSICAL REVIEW E
    47. Bunker, A; Dunweg, B
      Parallel excluded volume tempering for polymer melts - art. no. 016701

      PHYSICAL REVIEW E
    48. Moret, MA; Pascutti, PG; Mundim, KC; Bisch, PM; Nogueira, E
      Multifractality, Levinthal paradox, and energy hypersurface - art. no. 020901

      PHYSICAL REVIEW E
    49. McDonald, AJ; Allen, MP; Schmid, F
      Surface tension of the isotropic-nematic interface - art. no. 010701

      PHYSICAL REVIEW E
    50. Wang, W; Donini, O; Reyes, CM; Kollman, PA
      Biomolecular simulations: Recent developments in force fields, simulationsof enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    51. Karolewski, MA
      Tight-binding potentials for sputtering simulations with fcc and bcc metals

      RADIATION EFFECTS AND DEFECTS IN SOLIDS
    52. He, G; Robbins, MO
      Simulations of the kinetic friction due to adsorbed surface layers

      TRIBOLOGY LETTERS
    53. Kao, CL; Carlsson, AF; Madix, RJ
      Molecular ethane adsorption dynamics on oxygen-covered Pt(111)

      TOPICS IN CATALYSIS
    54. Cerrada, ML; Benavente, R; Perez, E
      Effect of short glass fiber on structure and mechanical behavior of an ethylene-1-octene copolymer

      MACROMOLECULAR CHEMISTRY AND PHYSICS
    55. Chen, CL; Hua, CY; Wu, CR
      Computer simulation of polymer diffusion under external electric field

      MACROMOLECULAR THEORY AND SIMULATIONS
    56. Viduna, D; Limpouchova, Z; Prochazka, K
      Conformation of chains in cores of block copolymer micelles with solubilized homopolymer: a Monte Carlo study

      MACROMOLECULAR THEORY AND SIMULATIONS
    57. Ye, ZY; Zhang, QY
      Adatom, vacancy and sputtering yields of energetic Pt atoms impacting on Pt(100) by molecular dynamics simulation

      CHINESE PHYSICS
    58. Becker, C; Gspann, J; Kramer, R; Yamaguchi, Y
      Diamond micro- and nanostructuring by accelerated cluster erosion

      CHINESE PHYSICS
    59. Zhou, GH; Gao, KW; Wang, FR; Qiao, LJ; Chu, WY
      Molecular dynamics simulation of microcrack healing in aluminium

      PROGRESS IN NATURAL SCIENCE
    60. Yang, C; Chen, M; Guo, ZY
      Molecular dynamics simulations on specific heat capacity and glass transition temperature of liquid silver

      CHINESE SCIENCE BULLETIN
    61. Xu, Y; Pan, ZY; Wang, YX
      Molecular-dynamics simulations of low-energy Cu-6 cluster deposition on Cu(001) and Au(001) surfaces

      ACTA PHYSICA SINICA
    62. Kruger, P; Verheyden, S; Declerck, PJ; Engelborghs, Y
      Extending the capabilities of targeted molecular dynamics: Simulation of alarge conformational transition in plasminogen activator inhibitor 1

      PROTEIN SCIENCE
    63. Kahlow, UHM; Schmid, RD; Pleiss, J
      A model of the pressure dependence of the enantio selectivity of Candida rugosa lipase towards (+/-)-menthol

      PROTEIN SCIENCE
    64. Trachenko, KO; Dove, MT; Salje, EKH
      Atomistic modelling of radiation damage in zircon

      JOURNAL OF PHYSICS-CONDENSED MATTER
    65. Genser, O; Hafner, J
      First-principles studies of the stability of Zintl ions in alkali-tin alloys: I. Crystalline intermetallic compounds

      JOURNAL OF PHYSICS-CONDENSED MATTER
    66. Genser, O; Hafner, J
      First-principles studies of the stability of Zintl ions in alkali-tin alloys: II. Liquid alloys

      JOURNAL OF PHYSICS-CONDENSED MATTER
    67. Chelikowsky, JR; Derby, JJ; Godlevsky, VV; Jain, M; Raty, JY
      Ab initio simulations of liquid semiconductors using the pseudopotential-density functional method

      JOURNAL OF PHYSICS-CONDENSED MATTER
    68. Winkelmann, J
      The liquid-vapour interface of pure fluids and mixtures: application of computer simulation and density functional theory

      JOURNAL OF PHYSICS-CONDENSED MATTER
    69. Prange, W; Kurbjuhn, T; Tolan, M; Press, W
      The structure of hexane/perfluorohexane thin liquid films

      JOURNAL OF PHYSICS-CONDENSED MATTER
    70. Hoog, C; Landersjo, C; Widmalm, G
      Oligosaccharides display both rigidity and high flexibility in water as determined by C-13 NMR relaxation and H-1,H-1 NOE spectroscopy: Evidence of anti-phi and anti-psi, torsions in the same glycosidic linkage

      CHEMISTRY-A EUROPEAN JOURNAL
    71. Schwarzer, D; Schroeder, J; Schroder, C
      Quantum yields for the photodissociation of iodine in compressed liquids and supercritical fluids

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    72. Matsumiya, M; Takagi, R
      Molecular dynamics study on the adsorption selectivity for negative elements in aluminosilicates

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    73. Matsumiya, M; Takagi, R
      A molecular dynamics simulation of the electric and thermodynamic properties in molten (Nd-1/3, Na or K)Cl mixtures

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    74. Matsumiya, M; Takagi, R
      Molecular dynamics simulation of the internal mobilities in molten (Dy-1/3,K)Cl

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    75. Matsumiya, M; Takagi, R
      Estimation of the enrichment of Cs in molten chloride and fluoride systemsby molecular dynamics simulation

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    76. Reddy, BSP; Sharma, SK; Lown, JW
      Recent developments in sequence selective minor groove DNA effectors

      CURRENT MEDICINAL CHEMISTRY
    77. Marelius, J; Ljungberg, KB; Aqvist, J
      Sensitivity of an empirical affinity scoring function to changes in receptor-ligand complex conformations

      EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
    78. Yamada, I; Matsuo, J; Toyoda, N; Kirkpatrick, A
      Materials processing by gas cluster ion beams

      MATERIALS SCIENCE & ENGINEERING R-REPORTS
    79. MacElroy, JMD; Pozhar, LA; Suh, SH
      Self-diffusion in a fluid confined within a model nanopore structure

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    80. Brennan, JK; Bandosz, TJ; Thomson, KT; Gubbins, KE
      Water in porous carbons

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    81. Kang, JW; Hwang, HJ
      Molecular dynamics simulations of ionized cluster beam deposition: case ofstudy of aluminum

      COMPUTATIONAL MATERIALS SCIENCE
    82. Li, S; Gao, KW; Qiao, LJ; Zhou, FX; Chu, WY
      Molecular dynamics simulation of microcrack healing in copper

      COMPUTATIONAL MATERIALS SCIENCE
    83. Salgado, J; Grage, SL; Kondejewski, LH; Hodges, RS; McElhaney, RN; Ulrich, AS
      Membrane-bound structure and alignment of the antimicrobial beta-sheet peptide gramicidin S derived from angular and distance constraints by solid state F-19-NMR

      JOURNAL OF BIOMOLECULAR NMR
    84. Peter, C; Daura, X; van Gunsteren, WF
      Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulations

      JOURNAL OF BIOMOLECULAR NMR
    85. Hassan, FE; Zaoui, A; Sekkal, W
      Structural properties of copper halides

      MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY
    86. Komanduri, R; Chandrasekaran, N; Raff, LM
      MD simulation of exit failure in nanometric cutting

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    87. Shimono, M; Onodera, H
      Molecular dynamics study on formation and crystallization of Ti-Al amorphous alloys

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    88. Papanicolaou, NI; Papatanakos, VC; Papageorgiou, DG
      Self-diffusion on Al(100) and Al(111) surfaces by molecular-dynamics simulation

      PHYSICA B
    89. Yonezawa, F; Ohtani, H; Yamaguchi, T
      A completely new type of Bloch-Wilson nonmetal-to-metal transition

      PHYSICA B
    90. Suh, SH; Park, JW; Ha, KR; Kim, SC; Macelroy, JMD
      Molecular dynamics simulations for 1 : 1 solvent primitive model electrolyte solutions

      MOLECULAR SIMULATION
    91. Travis, KP; Gubbins, KE
      Computer simulation of isothermal mass transport in graphite slit pores

      MOLECULAR SIMULATION
    92. Yurtsever, M
      Molecular dynamics simulation of model lipid membranes: Structural effectsof impurities

      MOLECULAR SIMULATION
    93. Delle Site, L
      Methane in water: An ab initio study

      MOLECULAR SIMULATION
    94. Yonetani, Y; Yokoi, K
      Promotion of crystal phase transitions by mass-of-cell control in molecular dynamics simulations: Phase transitions in benzene crystals

      MOLECULAR SIMULATION
    95. San-Miguel, MA; Rodger, PM
      Simulation of deposition of wax to iron oxide surfaces

      MOLECULAR SIMULATION
    96. Tanimura, S; Matsuoka, T; Nakano, M; Usuki, A
      Molecular dynamics study of the stereostructure of 1,4-linked poly(cyclohexa-1,3-diene) obtained with pi-allylnickel-based catalysts

      JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS
    97. Abe, Y; Tashiro, K
      Computer simulation of structure and ferroelectric phase transition of vinylidene fluoride copolymers. IV. The factors governing the ferroelectric phase transition of VDF-TrFE copolymers

      JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS
    98. Cerrada, ML; Benavente, R; Perez, E; Perena, JM
      The effect of annealing on the structure and relaxation processes of vinylalcohol-ethylene copolymers

      JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS
    99. Horii, K; Saito, M; Yoda, T; Tsumoto, K; Matsushima, M; Kuwajima, K; Kumagai, I
      Contribution of Thr29 to the thermodynamic stability of goat alpha-lactalbumin as determined by experimental and theoretical approaches

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    100. Liu, HY; Elstner, M; Kaxiras, E; Frauenheim, T; Hermans, J; Yang, WT
      Quantum mechanics simulation of protein dynamics on long timescale

      PROTEINS-STRUCTURE FUNCTION AND GENETICS


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Documento generato il 26/10/20 alle ore 13:31:50