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    1. 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
    2. 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
    3. Kurt, N; Haliloglu, T
      Distribution of cooperative interactions in barnase at different time windows by coarse-grained simulations

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

      POLYMER
    5. 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
    6. Lindahl, E; Hess, B; van der Spoel, D
      GROMACS 3.0: a package for molecular simulation and trajectory analysis

      JOURNAL OF MOLECULAR MODELING
    7. Cygan, RT
      Molecular modeling in mineralogy and geochemistry

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    8. Gale, JD
      Simulating the crystal structures and properties of ionic materials from interatomic potentials

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    9. Rustad, JR
      Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    10. Krause, WE; Bellomo, EG; Colby, RH
      Rheology of sodium hyaluronate under physiological conditions

      BIOMACROMOLECULES
    11. Amadei, A; Iacono, B; Grego, S; Chillemi, G; Apol, MEF; Paci, E; Delfini, M; Di Nola, A
      On the use of the quasi-Gaussian entropy theory in systems of polyatomic flexible molecules

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

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Pogocki, D; Ghezzo-Schoneich, E; Schoneich, C
      Conformational flexibility controls proton transfer between the methioninehydroxy sulfuranyl radical and the N-terminal amino group in Thr-(X)(n)-Met peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. 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
    15. Halasz, I; Kim, S; Marcus, B
      Uncommon adsorption isotherm of methanol on a hydrophobic Y-zeolite

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. 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
    17. Jungwirth, P; Tobias, DJ
      Molecular structure of salt solutions: A new view of the interface with implications for heterogeneous atmospheric chemistry

      JOURNAL OF PHYSICAL CHEMISTRY B
    18. 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
    19. 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
    20. 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
    21. 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
    22. Delcorte, A; Bertrand, P; Garrison, BJ
      Collision cascade and sputtering process in a polymer

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

      JOURNAL OF PHYSICAL CHEMISTRY B
    24. 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
    25. 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
    26. Llanta, E; Ando, K; Rey, R
      Fluctuating charge study of polarization effects in chlorinated organic liquids

      JOURNAL OF PHYSICAL CHEMISTRY B
    27. Olynyk, T; Jardat, M; Krulic, D; Turq, P
      Transport coefficients of an inorganic Brownian particle in solution: The tungstosilicate anion

      JOURNAL OF PHYSICAL CHEMISTRY B
    28. 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
    29. 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
    30. 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
    31. Buchete, NV; Straub, JE
      Mean first-passage time calculations for the coil-to-helix transition: Theactive helix Ising model

      JOURNAL OF PHYSICAL CHEMISTRY B
    32. Marrink, SJ; Mark, AE
      Effect of undulations on surface tension in simulated bilayers

      JOURNAL OF PHYSICAL CHEMISTRY B
    33. Senapati, S; Chandra, A
      Dielectric constant of water confined in a nanocavity

      JOURNAL OF PHYSICAL CHEMISTRY B
    34. Arteca, GA; Reimann, CT; Tapia, O
      Transitions in chain entanglement and compactness associated with in vacuounfolding of lysozyme ions

      JOURNAL OF PHYSICAL CHEMISTRY B
    35. Cui, Q; Elstner, M; Kaxiras, E; Frauenheim, T; Karplus, M
      A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method

      JOURNAL OF PHYSICAL CHEMISTRY B
    36. Williams, RB; Loring, RF; Fayer, MD
      Vibrational dephasing of carbonmonoxy myoglobin

      JOURNAL OF PHYSICAL CHEMISTRY B
    37. Hwang, SG; Blanco, M; Demiralp, E; Cagin, T; Goddard, WA
      The MS-Q force field for clay minerals: Application to oil production

      JOURNAL OF PHYSICAL CHEMISTRY B
    38. Kaleta, DT; Jarrold, MF
      Disrupting helix formation in unsolvated peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    39. Fuoco, ER; Gillen, G; Wijesundara, MBJ; Wallace, WE; Hanley, L
      Surface analysis studies of yield enhancements in secondary ion mass spectrometry by polyatomic projectiles

      JOURNAL OF PHYSICAL CHEMISTRY B
    40. Wellenzohn, B; Flader, W; Winger, RH; Hallbrucker, A; Mayer, E; Liedl, KR
      Structural flexibility of the d(CCAGTACTGG)(2) B-DNA decamer and its complex with two polyamides

      JOURNAL OF PHYSICAL CHEMISTRY B
    41. di Matteo, A; Ferrarini, A
      Effects of induction interactions on the orientational order of solutes inliquid crystals

      JOURNAL OF PHYSICAL CHEMISTRY B
    42. Wu, XW; Wang, SM
      Helix folding of an alanine-based peptide in explicit water

      JOURNAL OF PHYSICAL CHEMISTRY B
    43. Pertsin, AJ; Hayashi, T; Grunze, M
      The interaction of oligo(ethylene glycol) with water: Testing an atomisticforce field for transferability

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    44. Vogt, PS; Liapine, R; Kirchner, B; Dyson, AJ; Huber, H; Marcelli, G; Sadus, RJ
      Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    45. Zahn, D; Brickmann, J
      Quantum-classical simulation of proton transport via a phospholipid bilayer

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    46. Bearchell, CA; Heyes, DM
      Mesoscale modelling studies of microemulsions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    47. Wahab, SA; Matsuura, H
      IR spectroscopic study of conformational properties of a short-chain poly(oxyethylene) (C1E3C1) in binary mixtures with liquids of different hydrogen-bonding abilities

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    48. Meroueh, O; Hase, WL
      Effect of surface stiffness on the efficiency of surface-induced dissociation

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    49. Giudice, E; Varnai, P; Lavery, R
      Energetic and conformational aspects of A : T base-pair opening within theDNA double helix

      CHEMPHYSCHEM
    50. Christen, W; Even, U
      Collision-induced fragmentation and neutralization of methanol cluster cations

      EUROPEAN PHYSICAL JOURNAL D
    51. Valladares, AA; Alvarez, F; Liu, Z; Sticht, J; Harris, J
      Ab initio studies of the atomic and electronic structure of pure and hydrogenated a-Si

      EUROPEAN PHYSICAL JOURNAL B
    52. Provent, C; Bernardinelli, G; Williams, AF; Vulliermet, N
      Diastereoselectivity of octahedral cobalt(II) pybox complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    53. Horn, D; Rieger, J
      Organic nanoparticles in the aqueous phase - theory, experiment, and use

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    54. Biermann, O; Hadicke, E; Koltzenburg, S; Muller-Plathe, F
      Hydrophilicity and lipophilicity of cellulose crystal surfaces

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    55. Brostow, W; Donahue, M; Karashin, CE; Simoes, R
      Graphical modeling and computer animation of tensile deformation in polymer liquid crystals (PLCs)

      MATERIALS RESEARCH INNOVATIONS
    56. Lane, AN; Jenkins, TC
      Structures and properties of multi-stranded nucleic acids

      CURRENT ORGANIC CHEMISTRY
    57. Knops-Gerrits, PP; Jacobs, PA; Fukuoka, A; Ichikawa, M; Faglioni, F; Goddard, WA
      Reactivity of methane mono-oxygenase, insights from quantum mechanic studies on synthetic iron model complexes

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    58. Knops-Gerrits, PP; Goddard, WA
      Methane partial oxidation in iron zeolites: theory versus experiment

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    59. Heino, P; Ristolainen, E
      Strength of nanoscale polycrystalline copper under shear

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    60. Milosavljevic, N; Heikkila, P
      A comprehensive approach to cooling tower design

      APPLIED THERMAL ENGINEERING
    61. Rigby, D; Eichinger, BE
      Polymer modeling

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    62. Delaye, JM
      Modeling of multicomponent glasses: a review

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    63. Auffinger, P; Westhof, E
      An extended structural signature for the tRNA anticodon loop

      RNA-A PUBLICATION OF THE RNA SOCIETY
    64. Masuda-Jindo, K
      Tight-binding theory in the computational materials science

      MATERIALS TRANSACTIONS
    65. La Penna, G; Letardi, S; Minicozzi, V; Morante, S; Rossi, GC; Salina, G
      A simple atomistic model for the simulation of the gel phase of lipid bilayers

      EUROPEAN PHYSICAL JOURNAL E
    66. Stride, JA; Jayasooriya, UA; Mbogo, N; White, RP; Nicolai, A; Kearley, GJ
      Hydrogen-bonding in the self-organising system 3,5-dimethylpyrazole

      NEW JOURNAL OF CHEMISTRY
    67. Dobler, M; Guilbaud, P; Dedieu, A; Wipff, G
      Interaction of trivalent lanthanide cations with nitrate anions: a quantumchemical investigation of monodentate/bidentate binding modes

      NEW JOURNAL OF CHEMISTRY
    68. Chakraborty, D; Muller, RP; Dasgupta, S; Goddard, WA
      Mechanism for unimolecular decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine) an ab initio study

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Sillanpaa, AJ; Paivarinta, JT; Hotokka, MJ; Rosenholm, JB; Laasonen, KE
      A computational study of aluminum hydroxide solvation

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Monteiro, C; du Penhoat, CH
      Translational diffusion of dilute aqueous solutions of sugars as probed byNMR and hydrodynamic theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Dixit, SB; Chipot, C
      Can absolute free energies of association be estimated from molecular mechanical simulations? The biotin-streptavidin system revisited

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. Tavernier, HL; Laine, F; Fayer, MD
      Photoinduced intermolecular electron transfer in micelles: Dielectric and structural properties of micelle headgroup regions

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Rueda, M; Luque, FJ; Lopez, JM; Orozco, M
      Amino-imino tautomerism in derivatives of cytosine: Effect on hydrogen-bonding and stacking properties

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. Kar, S; Chakravarty, C
      Diffusional anisotropy of simple sorbates in silicalite

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Dou, YS; Zhigilei, LV; Winograd, N; Garrison, BJ
      Explosive boiling of water films adjacent to heated surfaces: A microscopic description

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Cuma, M; Schmitt, UW; Voth, GA
      A multi-state empirical valence bond model for weak acid dissociation in aqueous solution

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Morales, J; Martinez, TJ
      Classical fluctuating charge theories: The maximum entropy valence bond formalism and relationships to previous models

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Goddard, WA; Cagin, T; Blanco, M; Vaidehi, N; Dasgupta, S; Floriano, W; Belmares, M; Kua, J; Zamanakos, G; Kashihara, S; Iotov, M; Gao, GH
      Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    79. Fried, JR; Li, B
      Atomistic simulation of the glass transition of di-substituted polysilanes

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    80. Doruker, P; Wang, Y; Mattice, WL
      Simulation of the random scission of C-C bonds in the initial stage of thethermal degradation of polyethylene

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    81. Mazur, AK; Sumpter, BG; Noid, DW
      Internal coordinate phase space analysis of macromolecular systems

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    82. Ishikawa, K; Nakamura, T; Koga, Y
      Cross-checking of nanoelectrospray ionization mass spectrometry and computer simulation for the evaluation of the interaction strength of non-covalently bound enkephalins in solution

      JOURNAL OF MASS SPECTROMETRY
    83. Lee, GR; Cho, BO; Hwang, SW; Moon, SH
      Sidewall-angle effect on the bottom etch profile in SiO2 etching using a CF4 plasma

      JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
    84. Eremin, A; Diele, S; Pelzl, G; Nadasi, H; Weissflog, W; Salfetnikova, J; Kresse, H
      Experimental evidence for an achiral orthogonal biaxial smectic phase without in-plane order exhibiting antiferroelectric switching behavior - art. no. 051707

      PHYSICAL REVIEW E
    85. Shin, YH; Ihm, DC; Lee, EK
      Lyapunov instability of rigid diatomic molecules in three dimensions - art. no. 041106

      PHYSICAL REVIEW E
    86. Isobe, M
      Bifurcations of a driven granular system under gravity - art. no. 031304

      PHYSICAL REVIEW E
    87. Lahtinen, JM; Hjelt, T; Ala-Nissila, T; Chvoj, Z
      Diffusion of hard disks and rodlike molecules on surfaces - art. no. 021204

      PHYSICAL REVIEW E
    88. McBride, C; Vega, C; MacDowell, LG
      Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model - art. no. 011703

      PHYSICAL REVIEW E
    89. Li, FY; Yuan, JM; Mou, CY
      Mechanical unfolding and refolding of proteins: An off-lattice model study- art. no. 021905

      PHYSICAL REVIEW E
    90. Evans, E
      Probing the relation between force - Lifetime - and chemistry in single molecular bonds

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    91. Mirny, L; Shakhnovich, E
      Protein folding theory: From lattice to all-atom models

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    92. Song, YH; Wang, YN; Miskovic, ZL
      Energy loss of heavy ions specularly reflected from surfaces under glancing-angle incidence - art. no. 052902

      PHYSICAL REVIEW A
    93. Bernshtein, V; Oref, I
      Surface diffusion and desorption of exohedral Li+ from the surface of a fullerene - art. no. 043201

      PHYSICAL REVIEW A
    94. Sinnott, SB; Andrews, R
      Carbon nanotubes: Synthesis, properties, and applications

      CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES
    95. Hahn, O; Delle Site, L; Kremer, K
      Simulation of polymer melts: From spherical to ellipsoidal beads

      MACROMOLECULAR THEORY AND SIMULATIONS
    96. Vacatello, M
      Monte Carlo simulations of the interface between polymer melts and solids.Effects of chain stiffness

      MACROMOLECULAR THEORY AND SIMULATIONS
    97. Guo, DW; Yang, XZ; Liu, TQ; Hu, YL
      Study on the activity of constrained geometry metallocenes

      MACROMOLECULAR THEORY AND SIMULATIONS
    98. Karki, RG; Kulkarni, VM
      Three-dimensional quantitative structure-activity relationship (3D-QSAR) of 3-aryloxazolidin-2-one antibacterials

      BIOORGANIC & MEDICINAL CHEMISTRY
    99. Brandsdal, BO; Aqvist, J; Smalas, AO
      Computational analysis of binding of P1 variants to trypsin

      PROTEIN SCIENCE
    100. Higo, J; Ito, N; Kuroda, M; Ono, S; Nakajima, N; Nakamura, H
      Energy landscape of a peptide consisting of alpha-helix, 3(10)-helix, beta-turn, beta-hairpin, and other disordered conformations

      PROTEIN SCIENCE


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Documento generato il 06/08/20 alle ore 17:26:19