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    1. Nagy, PI; Takacs-Novak, K; Ramek, M
      Theoretical and experimental studies on partitions of gamma-substituted butyric acids in chloroform/water and dichloromethane/water systems

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Osterberg, T; Norinder, U
      Prediction of drug transport processes using simple parameters and PLS statistics - The use of ACD/logP and ACD/ChemSketch descriptors

      EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
    3. van de Waterbeemd, H; Smith, DA; Jones, BC
      Lipophilicity in PK design: methyl, ethyl, futile

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    4. Tomberli, B; Goldman, S; Gray, CG
      Predicting solubility in supercritical solvents using estimated virial coefficients and fluctuation theory

      FLUID PHASE EQUILIBRIA
    5. Choo, YS; Song, SD; Albert, R
      Effects of salinity on growth and patterns of ions and organic solutes in five sedges (Carex spp.) with different ecological demands

      FLORA
    6. Mulholland, MM; Otte, ML
      The effects of nitrogen supply and salinity on [DMSP], [glycine betaine] and [proline] concentrations in leaves of Spartina anglica

      AQUATIC BOTANY
    7. Kim, HS
      A Monte Carlo simulation study of solvent effect on Eu3+ to Nd3+ ion mutation

      CHEMICAL PHYSICS
    8. Fu, XC; Chen, CX; Liang, WQ; Yu, QS
      Predicting blood-brain barrier penetration of drugs by polar molecular surface area and molecular volume

      ACTA PHARMACOLOGICA SINICA
    9. Kim, HS
      Solvent effect on relative Gibbs free energy and structural property of Eu3+ to Yb3+ ion mutation: A Monte Carlo simulation study

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    10. Platts, JA; Abraham, MH; Zhao, YH; Hersey, A; Ijaz, L; Butina, D
      Correlation and prediction of a large blood-brain distribution data set - an LFER study

      EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
    11. Pintore, M; Taboureau, O; Ros, F; Chretien, JR
      Database mining applied to central nervous system (CNS) activity

      EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
    12. Kim, HS
      A Monte Carlo simulation study of solvent effect on Ca2+ to Mg2+ ion mutation

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    13. Kim, HS
      Solvent effect on K+ to Na+ ion mutation: a Monte Carlo simulation study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    14. Liu, RF; Sun, HM; So, SS
      Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 2. Blood-brain barrier penetration

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    15. Katritzky, AR; Tatham, DB; Maran, U
      Theoretical descriptors for the correlation of aquatic toxicity of environmental pollutants by quantitative structure-toxicity relationships

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    16. Keseru, GM; Molnar, L
      High-throughput prediction of blood-brain partitioning: A thermodynamic approach

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    17. Seiss, M; Gahr, A; Niessner, R
      Improved AOX degradation in UV oxidative waste water treatment by dialysiswith nanofiltration membrane

      WATER RESEARCH
    18. Dordas, C; Brown, PH
      Evidence for channel mediated transport of boric acid in squash (Cucurbitapepo)

      PLANT AND SOIL
    19. Grunewald, RW; Eckstein, A; Reisse, CH; Muller, GA
      Characterization of aldose reductase from the thick ascending limb of henle's loop of rabbit kidney

      NEPHRON
    20. Buchwald, P; Bodor, N
      A simple, predictive, structure-based skin permeability model

      JOURNAL OF PHARMACY AND PHARMACOLOGY
    21. Norinder, U; Osterberg, T
      Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures(PLS) statistics. The use of electrotopological state indices

      JOURNAL OF PHARMACEUTICAL SCIENCES
    22. Guimaraes, CRW; De Alencastro, RB
      Evaluating the relative free energy of hydration of new thrombin inhibitorcandidates using the finite difference thermodynamic integration (FDTI) method

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    23. Hackel, M; Hinz, HJ; Hedwig, GR
      Additivity of the partial molar heat capacities of the amino acid side-chains of small peptides: Implications for unfolded proteins

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    24. Hackel, M; Hinz, HJ; Hedwig, GR
      The partial molar volumes of some tetra- and pentapeptides in aqueous solution: a test of amino acid side-chain group additivity for unfolded proteins

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    25. Clark, DE; Pickett, SD
      Computational methods for the prediction of 'drug-likeness'

      DRUG DISCOVERY TODAY
    26. Kos, L; Perkowski, J
      Advanced oxidation process in the technology of textile wastewater treatment

      FIBRES & TEXTILES IN EASTERN EUROPE
    27. Ivanov, EV; Abrosimov, VK; Efremova, LS; Pankratov, YP
      Thermodynamics of H-D isotope effects in the hydration of urea and structural features of its aqueous solutions at different temperatures: II. Compessibilities of the systems water-urea and heavy water-deuterated urea

      RUSSIAN JOURNAL OF GENERAL CHEMISTRY
    28. Goicoechea, N; Aguirreolea, J; Cenoz, S; Garcia-Mina, JM
      Verticillium dahliae modifies the concentrations of proline, soluble sugars, starch, soluble protein and abscisic acid in pepper plants

      EUROPEAN JOURNAL OF PLANT PATHOLOGY
    29. Buchwald, P
      Modeling liquid properties, solvation, and hydrophobicity: A molecular size-based perspective

      PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
    30. Cruciani, G; Pastor, M; Guba, W
      VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

      EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
    31. Vdovic, N; Kralj, D
      Electrokinetic properties of spontaneously precipitated calcium carbonate polymorphs: the influence of organic substances

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    32. Sakulwongyai, S; Trakultamupatam, P; Scamehorn, JF; Osuwan, S; Christian, SD
      Use of a surfactant coacervate phase to extract chlorinated aliphatic compounds from water: Extraction of chlorinated ethanes and quantitative comparison to solubilization in micelles

      LANGMUIR
    33. O'Loughlin, EJ; Traina, SJ; Sims, GK
      Effects of sorption on the biodegradation of 2-methylpyridine in aqueous suspensions of reference clay minerals

      ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
    34. Feher, M; Sourial, E; Schmidt, JM
      A simple model for the prediction of blood-brain partitioning

      INTERNATIONAL JOURNAL OF PHARMACEUTICS
    35. Ladas, NP; Papageorgiou, GC
      The salinity tolerance of freshwater cyanobacterium Synechococcus sp PCC 7942 is determined by its ability for osmotic adjustment and presence of osmolyte sucrose

      PHOTOSYNTHETICA
    36. Bajji, M; Lutts, S; Kinet, JM
      Physiological changes after exposure to and recovery from polyethylene glycol-induced water deficit in callus cultures issued from durum wheat (Triticum durum Desf.) cultivars differing in drought resistance

      JOURNAL OF PLANT PHYSIOLOGY
    37. Montas, HJ; Mohtar, RH; Hassan, AE; AlKhal, FA
      Heuristic space-time design of monitoring wells for contaminant plume characterization in stochastic flow fields

      JOURNAL OF CONTAMINANT HYDROLOGY
    38. Schurhammer, R; Wipff, G
      About the TATE assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    39. Bernazzani, L; Cabani, S; Conti, G; Mollica, V
      Enthalpies of solution of organic compounds in water/octan-1-ol mixtures. A rationale based an a model of structural organization of the solvent medium

      JOURNAL OF SOLUTION CHEMISTRY
    40. Pickett, SD; McLay, IM; Clark, DE
      Enhancing the hit-to-lead properties of lead optimization libraries

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    41. De Oliveira, CAF; Guimaraes, CRW; De Alencastro, RB
      Molecular dynamics study on liquid 1-octanol

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    42. Xu, XT; Gaddis, JL; Spencer, HG
      Dynamic formation of a self-rejecting membrane by nanofiltration of a high-formula-weight dye

      DESALINATION
    43. Best, SA; Merz, KM; Reynolds, CH
      Free energy perturbation study of octanol/water partition coefficients: Comparison with continuum GB/SA calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    44. Eisfeld, W; Maurer, G
      Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    45. Martinez, N; Junquera, E; Aicart, E
      Ultrasonic, density, and potentiometric characterization of the interaction of gentisic and gallic acids with an apolar cavity in aqueous solution

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    46. Jorgensen, NO; Morthorst, J; Holm, PM
      Strontium-isotope studies of "brown water" (organic-rich groundwater) fromDenmark

      HYDROGEOLOGY JOURNAL
    47. Kos, L; Perkowski, J
      Application of ozone and hydrogen peroxide in textile wastewater treatment

      FIBRES & TEXTILES IN EASTERN EUROPE
    48. Schurhammer, R; Wipff, G
      About the TATB hypothesis: solvation of the As Phi(+)(4) and B Phi(-)(4) ions and their tetrahedral and spherical analogues in aqueous/nonaqueous solvents and at a water-chloroform interface

      NEW JOURNAL OF CHEMISTRY
    49. O'Loughlin, EJ; Sims, GK; Traina, SJ
      Biodegradation of 2-methyl, 2-ethyl, and 2-hydroxypyridine by an Arthrobacter sp isolated from subsurface sediment

      BIODEGRADATION
    50. Morales-Rojas, H; Yatsimirsky, AK
      Medium effects on the dimerization of coproporphyrin-1 free base

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    51. Wandrey, C; Bartkowiak, A; Hunkeler, D
      Partial molar and specific volumes of polyelectrolytes: Comparison of experimental and predicted values in salt-free solutions

      LANGMUIR
    52. Choo, YS; Albert, R
      Mineral ion, nitrogen and organic solute pattern in sedges (Carex spp.) - a contribution to the physiotype concept. I. Field samples

      FLORA
    53. Choo, YS; Albert, R
      Mineral ion, nitrogen and organic solute pattern in sedges (Carex spp.) - a contribution to the physiotype concept. II. Culture experiments

      FLORA
    54. Barton, KN; Buhr, MM; Ballantyne, JS
      Effects of urea and trimethylamine N-oxide on fluidity of liposomes and membranes of an elasmobranch

      AMERICAN JOURNAL OF PHYSIOLOGY-REGULATORY INTEGRATIVE AND COMPARATIVE PHYSIOLOGY
    55. Mazzobre, MF; Buera, MD
      Combined effects of trehalose and cations on the thermal resistance of beta-galactosidase in freeze-dried systems

      BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
    56. Arnaud-Neu, MF; Barboso, S; Berny, F; Casnati, A; Muzet, N; Pinalli, A; Ungaro, R; Schwing-Weill, MJ; Wipff, G
      Modulation of cation binding in calix[4]arene amides: synthesis, complexation and molecular modelling studies

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    57. Biswas, R; Bagchi, B
      Anomalous solubility of organic solutes in supercritical water: A molecular explanation

      PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES
    58. King, MWG; Barker, JF; Devlin, JF; Butler, BJ
      Migration and natural fate of a coal tar creosote plume 2. Mass balance and biodegradation indicators

      JOURNAL OF CONTAMINANT HYDROLOGY
    59. Gouffi, K; Pica, N; Pichereau, V; Blanco, C
      Disaccharides as a new class of nonaccumulated osmoprotectants for Sinorhizobium meliloti

      APPLIED AND ENVIRONMENTAL MICROBIOLOGY
    60. Milone, MTA; Loggini, B; Izzo, R; Murelli, C; Marinone-Albini, F; Navari-Izzo, F
      Effect of water deficit and propagation techniques on solute accumulation of Actinidia deliciosa (cv. Hayward) vines

      PHYTON-ANNALES REI BOTANICAE
    61. Clark, DE
      Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration

      JOURNAL OF PHARMACEUTICAL SCIENCES
    62. Abraham, MH; Platts, JA; Hersey, A; Leo, AJ; Taft, RW
      Correlation and estimation of gas-chloroform and water-chloroform partition coefficients by a linear free energy relationship method

      JOURNAL OF PHARMACEUTICAL SCIENCES
    63. Ajay; Bemis, GW; Murcko, MA
      Designing libraries with CNS activity

      JOURNAL OF MEDICINAL CHEMISTRY
    64. Schulte, MD; Shock, EL; Obsil, M; Majer, V
      Volumes of aqueous alcohols, ethers, and ketones to T=523 K and p=28 MPa

      JOURNAL OF CHEMICAL THERMODYNAMICS
    65. Kiso, Y; Kitao, T; Nishimura, K
      Adsorption properties of aromatic compounds on polyethylene as a membrane material

      JOURNAL OF APPLIED POLYMER SCIENCE
    66. Kiso, Y; Kitao, T; Nishimura, K
      Adsorption properties of cyclic compounds on cellulose acetate

      JOURNAL OF APPLIED POLYMER SCIENCE
    67. Muzet, N; Engler, E; Wipff, G
      Demixing of binary water-chloroform mixtures containing ionophoric solutesand ion recognition at a liquid-liquid interface: A molecular dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY B
    68. LI A; YALKOWSKY SH
      PREDICTING COSOLVENCY - 1 - SOLUBILITY RATIO AND SOLUTE LOG K-OW

      Industrial & engineering chemistry research
    69. KURAMOCHI H; NORITOMI H; HOSHINO D; KATO S; NAGAHAMA K
      APPLICATION OF UNIFAC MODELS TO PARTITION-COEFFICIENTS OF BIOCHEMICALS BETWEEN WATER AND N-OCTANOL OR N-BUTANOL

      Fluid phase equilibria
    70. HACKEL M; HEDWIG GR; HINZ HJ
      THE PARTIAL MOLAR HEAT-CAPACITY AND VOLUME OF THE PEPTIDE BACKBONE GROUP OF PROTEINS IN AQUEOUS-SOLUTION

      Biophysical chemistry
    71. BAJJI M; KINET JM; LUTTS S
      SALT STRESS EFFECTS ON ROOTS AND LEAVES OF ATRIPLEX HALIMUS L. AND THEIR CORRESPONDING CALLUS-CULTURES

      PLANT SCIENCE
    72. INGLESE A; DANGELO P; DELISI R; MILIOTO S
      SURFACE-TENSION, HEAT-CAPACITY, AND VOLUME OF AMPHIPHILIC COMPOUNDS IN FORMAMIDE SOLUTIONS

      Journal of solution chemistry
    73. IWATA K; ITOH T
      EFFECT OF IONS ON THE ORIENTATION OF CORTICAL MICROTUBULES IN SPIROGYRA CELLS

      Plant and Cell Physiology
    74. REYNOLDS CH; BEST SA
      A FAST MOLECULAR SIMULATION TO CALCULATE LIPOPHILICITY

      Chemtech
    75. KATSUTA S; SAITOH K
      A MICELLAR ELECTROKINETIC CHROMATOGRAPHIC METHOD FOR DETERMINATION OFSOLUBILIZATION ISOTHERMS IN SURFACTANT MICELLES

      Analytical chemistry
    76. NAHEN M; BAHNEMANN D; DILLERT R; FELS G
      PHOTOCATALYTIC DEGRADATION OF TRINITROTOLUENE - REDUCTIVE AND OXIDATIVE PATHWAYS

      Journal of photochemistry and photobiology. A, Chemistry
    77. VARNEK A; TROXLER L; WIPFF G
      ADSORPTION OF IONOPHORES AND OF THEIR CATION COMPLEXES AT THE WATER CHLOROFORM INTERFACE - A MOLECULAR-DYNAMICS STUDY OF A [2.2.2]CRYPTAND AND OF PHOSPHORYL-CONTAINING PODANDS/

      Chemistry
    78. WANG XL; TSURU T; NAKAO S; KIMURA S
      THE ELECTROSTATIC AND STERIC-HINDRANCE MODEL FOR THE TRANSPORT OF CHARGED SOLUTES THROUGH NANOFILTRATION MEMBRANES

      Journal of membrane science
    79. FERNANDEZBALLESTER G; CERDA A; MARTINEZ V
      ROLE OF CALCIUM IN SHORT-TERM RESPONSES OF BEAN-PLANTS TO OSMOTIC OR SALINE SHOCKS

      Journal of plant physiology
    80. AFONSO MD; DEPINHO MN
      NANOFILTRATION OF BLEACHING PULP AND PAPER EFFLUENTS IN TUBULAR POLYMERIC MEMBRANES

      Separation science and technology
    81. BRAMBILLA A; BOLZACCHINI E; ORLANDI M; POLESELLO S; RINDONE B
      REACTIVITY OF 2 MODELS OF NONIONIC SURFACTANTS WITH OZONE

      Water research
    82. SALAHAS G; PESLIS B; GEORGIOU CD; GAVALAS NA
      TREHALOSE, AN EXTREME TEMPERATURE PROTECTOR OF PHOSPHOENOLPYRUVATE CARBOXYLASE FROM THE C-4-PLANT CYNODON-DACTYLON

      Phytochemistry
    83. ALBOUCHI A; GHRIR R; ELAOUNI MH
      DROUGHT HARDENING, SOLUBLE CARBOHYDRATES AND FREE AMINO-ACID ACCUMULATION IN ACACIA-CYANOPHYLLA LINDL PHYLLODES

      Annales des Sciences Forestieres
    84. NAGY PI; TAKACSNOVAK K
      THEORETICAL AND EXPERIMENTAL STUDIES OF THE ZWITTERION REVERSIBLE-ARROW NEUTRAL FORM EQUILIBRIUM OF AMPHOLYTES IN PURE SOLVENTS AND MIXTURES

      Journal of the American Chemical Society
    85. WIPFF G; ENGLER E; GUILBAUD P; LAUTERBACH M; TROXLER L; VARNEK A
      MD SIMULATIONS ON IONOPHORES AT A WATER-CHLOROFORM INTERFACE .1. CALIX[4]ARENES UNCOMPLEXED AND THE 222-CRYPTAND

      New journal of chemistry
    86. OLOUGHLIN EJ; KEHRMEYER SR; SIMS GK
      ISOLATION, CHARACTERIZATION, AND SUBSTRATE UTILIZATION OF A QUINOLINE-DEGRADING BACTERIUM

      International biodeterioration & biodegradation
    87. AMBROSONE L; SARTORIO R; VESCIO A; VITAGLIANO V
      VOLUMETRIC PROPERTIES OF AQUEOUS-SOLUTIONS OF ETHYLENE-GLYCOL OLIGOMERS AT 25-DEGREES-C

      Journal of the Chemical Society. Faraday transactions
    88. BHATTACHARJEE S; SHARMA A; BHATTACHARYA PK
      ESTIMATION AND INFLUENCE OF LONG-RANGE SOLUTE - MEMBRANE INTERACTIONSIN ULTRAFILTRATION

      Industrial & engineering chemistry research
    89. LI A; ANDREN AW; YALKOWSKY SH
      CHOOSING A COSOLVENT - SOLUBILIZATION OF NAPHTHALENE AND COSOLVENT PROPERTY

      Environmental toxicology and chemistry
    90. SZABO GT; MORE G; RAMADAN Y
      FILTRATION OF ORGANIC SOLUTES ON REVERSE-OSMOSIS MEMBRANE - EFFECT OFCOUNTERIONS

      Journal of membrane science
    91. OROZCO M; COLOMINAS C; LUQUE FJ
      THEORETICAL DETERMINATION OF THE SOLVATION FREE-ENERGY IN WATER AND CHLOROFORM OF THE NUCLEIC-ACID BASES

      Chemical physics
    92. VARNEK A; WIPFF G
      THEORETICAL CALCULATIONS OF EXTRACTION SELECTIVITY - ALKALI CATION COMPLEXES OF CALIX[4]-BIS-CROWN6 IN PURE WATER, CHLOROFORM, AND AT A WATER CHLOROFORM INTERFACE/

      Journal of computational chemistry
    93. VIEYRA A
      CATALYTIC AND STRUCTURAL MODIFICATIONS OF SARCOPLASMIC-RETICULUM AND PLASMA-MEMBRANE (CA2++MG2+)ATPASES INDUCED BY ORGANIC SOLUTES THAT ACCUMULATE IN LIVING SYSTEMS

      Bioscience reports
    94. KINNE RKH; BOESE SH; KINNESAFFRAN E; RUHFUS B; TINEL H; WEHNER F
      OSMOREGULATION IN THE RENAL PAPILLA - MEMBRANES, MESSENGERS AND MOLECULES

      Kidney international
    95. MOLLAH AH; ROBINSON CW
      PENTACHLOROPHENOL ADSORPTION AND DESORPTION CHARACTERISTICS OF GRANULAR ACTIVATED CARBON .1. ISOTHERMS

      Water research
    96. POPP M; LIED W; MEYER AJ; RICHTER A; SCHILLER P; SCHWITTE H
      SAMPLE PRESERVATION FOR DETERMINATION OF ORGANIC-COMPOUNDS - MICROWAVE VERSUS FREEZE-DRYING

      Journal of Experimental Botany
    97. QUINONES I; GUIOCHON G
      DERIVATION AND APPLICATION OF A JOVANOVIC-FREUNDLICH ISOTHERM MODEL FOR SINGLE-COMPONENT ADSORPTION ON HETEROGENEOUS SURFACES

      Journal of colloid and interface science
    98. PAULSEN MD; STRAATSMA TP
      CHLORINATED ETHANES IN AQUEOUS-SOLUTION - PARAMETERIZATION BASED ON THERMODYNAMICS OF HYDRATION

      Chemical physics letters
    99. ZHAO YX; FREEMAN GR
      SOLVENT EFFECTS ON THE REACTIVITY OF SOLVATED ELECTRONS WITH ORGANIC SOLUTES IN 1-BUTYLAMINE-AMINE-WATER MIXTURES

      Canadian journal of chemistry
    100. DAURA X; HUNENBERGER PH; MARK AE; QUEROL E; AVILES FX; VANGUNSTEREN WF
      FREE-ENERGIES OF TRANSFER OF TRP ANALOGS FROM CHLOROFORM TO WATER - COMPARISON OF THEORY AND EXPERIMENT AND THE IMPORTANCE OF ADEQUATE TREATMENT OF ELECTROSTATIC AND INTERNAL INTERACTIONS

      Journal of the American Chemical Society


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Documento generato il 30/10/20 alle ore 11:39:54