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La ricerca find articoli where soggetti phrase all words 'MOLECULAR DYNAMICS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 15182 riferimenti
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    1. ICHIKAWA Y; KAWAMURA K; FUJII N; KITAYAMA K
      Microstructure and micro/macro-diffusion behavior of tritium in bentonite

      Applied clay science
    2. NAKAOKA K; YAMAMOTO S; HASEGAWA H; KAWAMURA H; KITAYAMA K; SAITO N
      Long-term consolidation mechanisms based on micro-macro behavior and in situ XRD measurement of basal spacing of clay minerals

      Applied clay science
    3. NAKANO Masashi; KAWAMURA Katsuyuki; ICHIKAWA Yasuaki
      Local structural information of Cs in smectite hydrates by means of an EXAFS study and molecular dynamics simulations

      Applied clay science
    4. Seo, YG; Kum, GH; Seaton, NA
      Monte Carlo simulation of transport diffusion in nanoporous carbon membranes

      JOURNAL OF MEMBRANE SCIENCE
    5. Zecchina, A; Scarano, D; Bordiga, S; Spoto, G; Lamberti, C
      Surface structures of oxides and halides and their relationships to catalytic properties

      ADVANCES IN CATALYSIS, VOL 46
    6. Ohvo-Rekila, H; Ramstedt, B; Leppimaki, P; Slotte, JP
      Cholesterol interactions with phospholipids in membranes

      PROGRESS IN LIPID RESEARCH
    7. Kanyalkar, M; Srivastava, S; Coutinho, E
      Conformation of a model peptide of the tandem repeat decapeptide in musseladhesive protein by NMR and MD simulations

      BIOMATERIALS
    8. Hruby, VJ; Agnes, RS; Cai, CZ
      Design of peptide agonists

      G PROTEIN PATHWAYS, PT A, RECEPTORS
    9. Yarovsky, I; Evans, E
      Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins

      POLYMER
    10. Okada, O; Furuya, H
      Molecular dynamics simulation of cis-1,4-polybutadiene. 1. Comparison withexperimental data for static and dynamic properties

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

      POLYMER
    12. Kurt, N; Haliloglu, T
      Distribution of cooperative interactions in barnase at different time windows by coarse-grained simulations

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

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

      POLYMER
    15. Pozuelo, J; Mendicuti, F; Saiz, E
      Conformations and mobility of polyethylene and trans-polyacethylene chainsconfined in alpha-cyclodextrins channels

      POLYMER
    16. Frisch, HL; Schulz, M
      Numerical determination of relaxation times by static equilibrium values

      POLYMER
    17. Ngai, KL; Roland, CM
      Development of cooperativity in the local segmental dynamics of poly(vinylacetate): synergy of thermodynamics and intermolecular coupling

      POLYMER
    18. Hathorn, BC; Sumpter, BG; Noid, DW
      Comparison of transition state theory rate constants for internal conformational motion with those obtained from molecular dynamics simulations

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

      POLYMER
    20. Karki, BB; Stixrude, L; Wentzcovitch, RM
      High-pressure elastic properties of major materials of Earth's mantle fromfirst principles

      REVIEWS OF GEOPHYSICS
    21. Speziale, S; Zha, CS; Duffy, TS; Hemley, RJ; Mao, HK
      Quasi-hydrostatic compression of magnesium oxide to 52 GPa: Implications for the pressure-volume-temperature equation of state

      JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
    22. Xu, FT; Zhong, J; Jin, ZH; Lu, K
      Superheating and melting behaviors of Ag clusters with Ni coating studied by molecular dynamics and experiments

      SCIENCE IN CHINA SERIES E-TECHNOLOGICAL SCIENCES
    23. Thompson, MA; Weinshilboum, RM; El Yazal, J; Wood, TC; Pang, YC
      Rabbit indolethylamine N-methyltransferase three-dimensional structure prediction: a model approach to bridge sequence to function in pharmacogenomicstudies

      JOURNAL OF MOLECULAR MODELING
    24. Lindahl, E; Hess, B; van der Spoel, D
      GROMACS 3.0: a package for molecular simulation and trajectory analysis

      JOURNAL OF MOLECULAR MODELING
    25. Schlitter, J; Swegat, W; Mulders, T
      Distance-type reaction coordinates for modelling activated processes

      JOURNAL OF MOLECULAR MODELING
    26. 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
    27. Fried, LE; Manaa, MR; Pagoria, PF; Simpson, RL
      Design and synthesis of energetic materials

      ANNUAL REVIEW OF MATERIALS RESEARCH
    28. Gale, JD
      Simulating the crystal structures and properties of ionic materials from interatomic potentials

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    29. Sherman, DM
      Quantum chemistry and classical simulations of metal complexes in aqueous solutions

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    30. Stixrude, L
      First principles theory of mantle and core phases

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    31. Nishimura, K; Miyazaki, N
      Molecular dynamics simulation of crack propagation in polycrystalline material

      CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES
    32. Krause, WE; Bellomo, EG; Colby, RH
      Rheology of sodium hyaluronate under physiological conditions

      BIOMACROMOLECULES
    33. Zhou, YT; Wu, SX; Conticello, VP
      Genetically directed synthesis and spectroscopic analysis of a protein polymer derived from a flagelliform silk sequence

      BIOMACROMOLECULES
    34. Berkessel, A; Gasch, N; Glaubitz, K; Koch, C
      Highly enantioselective enone epoxidation catalyzed by short solid phase-bound peptides: Dominant role of peptide helicity

      ORGANIC LETTERS
    35. Capitosti, GJ; Cramer, SJ; Rajesh, CS; Modarelli, DA
      Photoinduced electron transfer within porphyrin-containing poly(amide) dendrimers

      ORGANIC LETTERS
    36. Succi, S; Filippova, O; Smith, G; Kaxiras, E
      Applying the lattice Boltzmann equation to multiscale fluid problems

      COMPUTING IN SCIENCE & ENGINEERING
    37. Srivastava, D; Menon, M; Cho, K
      Computational nanotechnology with carbon nanotubes and fullerenes

      COMPUTING IN SCIENCE & ENGINEERING
    38. Nakano, A; Bachlechner, ME; Kalia, RK; Lidorikis, E; Vashishta, P; Voyiadjis, GZ; Campbell, TJ; Ogata, S; Shimojo, F
      Multiscale simulation of nanosystems

      COMPUTING IN SCIENCE & ENGINEERING
    39. Hoover, WG; Hoover, CG
      SPAM-based recipes for continuum simulations

      COMPUTING IN SCIENCE & ENGINEERING
    40. Rovira, C; Novoa, JJ
      A first-principles computation of the low-energy polymorphic forms of the acetic acid crystal. A test of the atom-atom force field predictions

      JOURNAL OF PHYSICAL CHEMISTRY B
    41. Mahadevan, J; Lee, KH; Kuczera, K
      Conformational free energy surfaces of Ala(10) and Aib(10) peptide helicesin solution

      JOURNAL OF PHYSICAL CHEMISTRY B
    42. Elcock, AH; Sept, D; McCammon, JA
      Computer simulation of protein-protein interactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    43. Neitola, R; Pakkanen, TA
      Ab initio studies on the atomic-scale origin of friction between diamond (111) surfaces

      JOURNAL OF PHYSICAL CHEMISTRY B
    44. Krishnamoorthy, I; Krishnamoorthy, G
      Probing the link between proton transport and water content in lipid membranes

      JOURNAL OF PHYSICAL CHEMISTRY B
    45. Leonelli, C; Lusvardi, G; Montorsi, M; Menziani, MC; Menabue, L; Mustarelli, P; Linati, L
      Influence of small additions of Al2O3 on the properties of the Na2O centerdot 3SiO(2) glass

      JOURNAL OF PHYSICAL CHEMISTRY B
    46. Rector, KD; Jiang, JW; Berg, MA; Fayer, MD
      Effects of solvent viscosity on protein dynamics: Infrared vibrational echo experiments and theory

      JOURNAL OF PHYSICAL CHEMISTRY B
    47. Mann, DJ; Zhong, LJ; Hase, WL
      Effect of surface stiffness on the friction of sliding model hydroxylated alpha-alumina surfaces

      JOURNAL OF PHYSICAL CHEMISTRY B
    48. 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
    49. Bykov, TV; Zeng, XC
      Statistical mechanics of surface tension and Tolman length of dipolar fluids

      JOURNAL OF PHYSICAL CHEMISTRY B
    50. 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
    51. Chitra, R; Smith, PE
      Preferential interactions of cosolvents with hydrophobic solutes

      JOURNAL OF PHYSICAL CHEMISTRY B
    52. Faeder, J; Ladanyi, BM
      Solvation dynamics in aqueous reverse micelles: A computer simulation study

      JOURNAL OF PHYSICAL CHEMISTRY B
    53. Sorescu, DC; Jordan, KD; Avouris, P
      Theoretical study of oxygen adsorption on graphite and the (8,0) single-walled carbon nanotube

      JOURNAL OF PHYSICAL CHEMISTRY B
    54. Scatena, LF; Richmond, GL
      Orientation, hydrogen bonding, and penetration of water at the organic/water interface

      JOURNAL OF PHYSICAL CHEMISTRY B
    55. Pitera, JW; van Gunsteren, WF
      One-step perturbation methods for solvation free energies of polar solutes

      JOURNAL OF PHYSICAL CHEMISTRY B
    56. Alhambra, C; Corchado, J; Sanchez, ML; Garcia-Viloca, M; Gao, J; Truhlar, DG
      Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase

      JOURNAL OF PHYSICAL CHEMISTRY B
    57. Hwang, S; Blanco, M; Goddard, WA
      Atomistic simulations of corrosion inhibitors adsorbed on calcite surfacesI. Force field parameters for calcite

      JOURNAL OF PHYSICAL CHEMISTRY B
    58. Halasz, I; Kim, S; Marcus, B
      Uncommon adsorption isotherm of methanol on a hydrophobic Y-zeolite

      JOURNAL OF PHYSICAL CHEMISTRY B
    59. Wick, CD; Siepmann, JJ; Schure, MR
      Simulation studies of retention in isotropic or oriented liquid n-octadecane

      JOURNAL OF PHYSICAL CHEMISTRY B
    60. 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
    61. Buck, M; Karplus, M
      Hydrogen bond energetics: A simulation and statistical analysis of N-methyl acetamide (NMA), water, and human lysozyme

      JOURNAL OF PHYSICAL CHEMISTRY B
    62. Cardelli, C; Tombari, E; Johari, GP
      The combined effects of temperature and polymerization rate changes on thereal-time conduction and relaxation of a liquid, and the evolution of localized motions

      JOURNAL OF PHYSICAL CHEMISTRY B
    63. Tongraar, A; Sagarik, K; Rode, BM
      Effects of many-body interactions on the preferential solvation of Mg2+ inaqueous ammonia solution: A Born-Oppenheimer ab initio QNL/MM dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY B
    64. Schurhammer, R; Engler, E; Wipff, G
      Hydrophobic ions in TIP5P water and at a water- chloroform interface: The effect of sign inversion investigated by MD and FEP simulations

      JOURNAL OF PHYSICAL CHEMISTRY B
    65. Gale, JD; Rohl, AL; Milman, V; Warren, MC
      An ab initio study of the structure and properties of aluminum hydroxide: Gibbsite and bayerite

      JOURNAL OF PHYSICAL CHEMISTRY B
    66. Graziano, G; Lee, B
      Hydration of aromatic hydrocarbons

      JOURNAL OF PHYSICAL CHEMISTRY B
    67. Flader, W; Wellenzohn, B; Winger, RH; Hallbrucker, A; Mayer, E; Liedl, KR
      B-I reversible arrow B-II substate transitions induce changes in the hydration of B-DNA, potentially mediating signal transduction from the minor to major groove

      JOURNAL OF PHYSICAL CHEMISTRY B
    68. Zhou, RH; Friesner, RA; Ghosh, A; Rizzo, RC; Jorgensen, WL; Levy, RM
      New linear interaction method for binding affinity calculations using a continuum solvent model

      JOURNAL OF PHYSICAL CHEMISTRY B
    69. Walther, JH; Jaffe, R; Halicioglu, T; Koumoutsakos, P
      Carbon nanotubes in water: Structural characteristics and energetics

      JOURNAL OF PHYSICAL CHEMISTRY B
    70. Hayashi, S; Tajkhorshid, E; Pebay-Peyroula, E; Royant, A; Landau, EM; Navarro, J; Schulten, K
      Structural determinants of spectral tuning in retinal proteins-bacteriorhodopsin vs sensory rhodopsin II

      JOURNAL OF PHYSICAL CHEMISTRY B
    71. 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
    72. Schenter, GK; Garrett, BC; Truhlar, DG
      The role of collective solvent coordinates and nonequilibrium solvation incharge-transfer reactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    73. de Leeuw, NH
      Density functional theory calculations of hydrogen-containing defects in forsterite, periclase, and alpha-quartz

      JOURNAL OF PHYSICAL CHEMISTRY B
    74. Shelley, JC; Shelley, MY; Reeder, RC; Bandyopadhyay, S; Moore, PB; Klein, ML
      Simulations of phospholipids using a coarse grain model

      JOURNAL OF PHYSICAL CHEMISTRY B
    75. Chen, B; Siepmann, JI; Klein, ML
      Direct Gibbs ensemble Monte Carlo simulations for solid-vapor phase equilibria: Applications to Lennard-Jonesium and carbon dioxide

      JOURNAL OF PHYSICAL CHEMISTRY B
    76. Warshel, A; Chu, ZT
      Nature of the surface crossing process in bacteriorhodopsin: Computer simulations of the quantum dynamics of the primary photochemical event

      JOURNAL OF PHYSICAL CHEMISTRY B
    77. Yezdimer, EM; Chialvo, AA; Cummings, PT
      Examination of chain length effects on the solubility of alkanes in near-critical and supercritical aqueous solutions

      JOURNAL OF PHYSICAL CHEMISTRY B
    78. Chen, F; Deng, F; Cheng, MJ; Yue, Y; Ye, CH; Bao, XH
      Preferential occupation of xenon in zeolite MCM-22 as revealed by Xe-129 NMR spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY B
    79. Delcorte, A; Bertrand, P; Garrison, BJ
      Collision cascade and sputtering process in a polymer

      JOURNAL OF PHYSICAL CHEMISTRY B
    80. Buttefey, S; Boutin, A; Mellot-Draznieks, C; Fuchs, AH
      A simple model for predicting the Na+ distribution in anhydrous NaY and NaX zeolites

      JOURNAL OF PHYSICAL CHEMISTRY B
    81. Mukherjee, A; Bagchi, B
      Nonideality in binary mixtures: Correlations between excess volume, excessviscosity, and diffusion coefficients

      JOURNAL OF PHYSICAL CHEMISTRY B
    82. Venables, DS; Huang, K; Schmuttenmaer, CA
      Effect of reverse micelle size on the librational band of confined water and methanol

      JOURNAL OF PHYSICAL CHEMISTRY B
    83. Hyun, JK; Johnston, KP; Rossky, PJ
      Structural and dynamical origins of ionic mobilities in supercritical water

      JOURNAL OF PHYSICAL CHEMISTRY B
    84. Damodaran, KV; Banba, S; Brooks, CL
      Application of multiple topology lambda-dynamics to a host-guest system: beta-cyclodextrin with substituted benzenes

      JOURNAL OF PHYSICAL CHEMISTRY B
    85. Koumanov, A; Karshikoff, A; Friis, EP; Borchert, TV
      Conformational averaging in pK calculations: Improvement and limitations in prediction of ionization properties of proteins

      JOURNAL OF PHYSICAL CHEMISTRY B
    86. Villa, J; Warshel, A
      Energetics and dynamics of enzymatic reactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    87. Iarlori, S; Ceresoli, D; Bernasconi, M; Donadio, D; Parrinello, M
      Dehydroxylation and silanization of the surfaces of beta-cristobalite silica: An ab initio simulation

      JOURNAL OF PHYSICAL CHEMISTRY B
    88. Schuring, D; Koriabkina, AO; de Jong, AM; Smit, B; van Santen, RA
      Adsorption and diffusion of n-hexane/2-methylpentane mixtures in zeolite silicalite: Experiments and modeling

      JOURNAL OF PHYSICAL CHEMISTRY B
    89. Lin, X; Ramer, NJ; Rappe, AM; Hass, KC; Schneider, WF; Trout, BL
      Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study

      JOURNAL OF PHYSICAL CHEMISTRY B
    90. Llanta, E; Ando, K; Rey, R
      Fluctuating charge study of polarization effects in chlorinated organic liquids

      JOURNAL OF PHYSICAL CHEMISTRY B
    91. Zavitsas, AA
      Properties of water solutions of electrolytes and nonelectrolytes

      JOURNAL OF PHYSICAL CHEMISTRY B
    92. Smirnov, KS
      Computer modeling study of interaction of acetonitrile with hydroxyl groups of HY zeolite

      JOURNAL OF PHYSICAL CHEMISTRY B
    93. Ghatee, MH; Shams-Abadi, H
      Linear exp-6 isotherm for compressed molten cesium over the whole liquid range including metal-nonmetal transition and T-c

      JOURNAL OF PHYSICAL CHEMISTRY B
    94. Marchi, M; Akasaka, K
      Simulation of hydrated BPTI at high pressure: Changes in hydrogen bonding and its relation with NMR experiments

      JOURNAL OF PHYSICAL CHEMISTRY B
    95. Shin, DN; Wijnen, JW; Engberts, JBFN; Wakisaka, A
      On the origin of microheterogeneity: A mass spectrometric study of dimethyl sulfoxide-water binary mixture

      JOURNAL OF PHYSICAL CHEMISTRY B
    96. Kumar, PP; Yashonath, S
      Lithium ion motion in LiZr2(PO4)(3)

      JOURNAL OF PHYSICAL CHEMISTRY B
    97. Mihaleva, VV; van Santen, RA; Jansen, APJ
      A DFT study of methanol adsorption in 8T rings of chabazite

      JOURNAL OF PHYSICAL CHEMISTRY B
    98. Schneider, WF; Li, J; Hass, KC
      Combined computational and experimental investigation of SOx adsorption onMgO

      JOURNAL OF PHYSICAL CHEMISTRY B
    99. Sagnella, DE; Straub, JE
      Directed energy "Funneling" mechanism for heme cooling following ligand photolysis or direct excitation in solvated carbonmonoxy myoglobin

      JOURNAL OF PHYSICAL CHEMISTRY B
    100. Zanni, MT; Gnanakaran, S; Stenger, J; Hochstrasser, RM
      Heterodyned two-dimensional infrared spectroscopy of solvent-dependent conformations of acetylproline-NH2

      JOURNAL OF PHYSICAL CHEMISTRY B


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Documento generato il 05/06/20 alle ore 00:06:47