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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 8773-8781 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An interpolation scheme for potential energy surfaces is presented. It employs a regular grid and finite element interpolation. The aim is the reduction of the computational expense for molecular dynamics simulation with a quantum chemical potential energy function. The methods used are described in detail. The feasibility is demonstrated and the efficiency and accuracy are evaluated for the photoisomerization of cis-stilbene in supercritical argon, using an ab initio configuration- interaction treatment for the first electronically excited state of the stilbene molecule and classical force fields for the solvent–solute interactions (quantum mechanical/molecular mechanical molecular dynamics). The number of required quantum chemical calculations of energy and gradients was substantially reduced compared to a simulation not using the interpolation scheme. On the other hand, the impact on the accuracy is insignificant. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Science Ltd
    European journal of soil science 49 (1998), S. 0 
    ISSN: 1365-2389
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences , Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: The impact on nitrate leaching of agronomic practices designed to immobilize nitrogen in autumn and winter was investigated over 4 years. Experimental treatments (reducing tillage depth, incorporating harvest residues, reducing fertilizer N by growing unfertilized grass or by spring-sown rather than autumn-sown crops) were compared with a control treatment in which autumn crops were sown after burning harvest residues, mouldboard ploughing and seedbed preparation. Winter cover cropping was also compared with winter fallowing. In the first year, incorporation of harvest residues or reducing tillage depth significantly decreased nitrate leaching compared with the control. Unfertilized grass did not affect leaching in the first winter but significantly decreased it in years 2 and 3. When winter cover crops were grown, nitrate leaching was never less than that under an autumn-sown cereal, and in the subsequent year leaching could be significantly greater. Winter fallowing caused the most nitrate leaching over the year. In the winter following a spring-sown crop, leaching under an autumn-sown crop greatly increased. Summed over 4 years, most leaching occurred with the winter fallow—spring cropping treatment; it was 18% more than where a winter cover crop preceded the spring crop. Reducing tillage depth or incorporating harvest residues did not significantly decrease leaching. Unfertilized grass ley followed by an autumn-sown cereal in the fourth year was the only treatment that significantly decrease leaching. Unfertilized grass ley followed by an autumn-sown cereal in the fourth year was the only treatment that significantly reduced leaching loss compared with the control. Incorporating harvest residues resulted in a balance between annual N inputs and outputs. All other treatments required substantial net annual N mineralization to balance annual inputs and outputs.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 1615-5947
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: p = 0.48). Early graft thrombosis occurred in 35 patients (12%) during the same hospital admission (EA 14%, GA 9.4%; p= 0.28). There were no significant differences in the graft thrombosis rates for EA and GA with respect to surgical indications (claudication versus limb salvage), graft materials (vein versus synthetic), or the extent of revascularization (popliteal versus crural). Most graft failures appeared to be related to such conventional factors as disadvantaged outflow vessels and/or specific technical complications. Therefore, we conclude that the choice between EA and GA should continue to be made selectively on the basis of traditional anesthetic considerations.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Hydrobiologia 287-388 (1998), S. 63-77 
    ISSN: 1573-5117
    Keywords: Dicranophoridae ; Austria ; alpine water bodies ; taxonomy ; biogeography ; ecology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract Rotifera of the family Dicranophoridae Harring, 1913 were recorded from mountainous altitudes of the Austrian Alps. Here, their morphology, distribution and ecology is detailed. The description of Encentrum walterkostei Jersabek is amended by observations on living animals. Of 19 species encountered, all but four are new to the alpine region, nine species are first records for the biogeographic region 'Alps'. Four species are new to science and will be published elsewhere. The majority are cosmopolites or widely distributed taxa, but also species with a more limited range, possibly endemics, seem to exist. Most species can be characterized as being more commonly found in cold environments, some of them are known to be psammobiontic or psammophilic.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Hydrobiologia 387-388 (1998), S. 63-77 
    ISSN: 1573-5117
    Keywords: Dicranophoridae ; Austria ; alpine water bodies ; taxonomy ; biogeography ; ecology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract Rotifera of the family Dicranophoridae Harring, 1913 were recorded from mountainous altitudes of the Austrian Alps. Here, their morphology, distribution and ecology is detailed. The description of Encentrum walterkostei Jersabek is amended by observations on living animals. Of 19 species encountered, all but four are new to the alpine region, nine species are first records for the biogeographic region 'Alps'. Four species are new to science and will be published elsewhere. The majority are cosmopolites or widely distributed taxa, but also species with a more limited range, possibly endemics, seem to exist. Most species can be characterized as being more commonly found in cold environments, some of them are known to be psammobiontic or psammophilic.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Pharmaceutical research 15 (1998), S. 303-311 
    ISSN: 1573-904X
    Keywords: antiarrhythmics ; molecular dynamics ; partial least squares regression ; genetic function approximation ; quantitative structure-activity relationships
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Purpose. This study was done to explore the relationships of both macroscopic and molecular level physicochemical properties to in-vivo antiarrhythmic activity and interactions with phospholipid membranes for a set of cationic-amphiphilic analogs. Methods. The 4D-QSAR method, recently developed by Hopfinger and co-workers (1), was employed to establish 3D-QSAR/QSPR models. Molecular dynamics simulations provided the set of conformational ensembles which were analyzed using partial least squares regression in combination with the Genetic Function Approximation algorithm to construct QSAR and QSPR models. Results. Significant QSAR models for in-vivo antiarrhythmic activity were constructed in which logP (the partition coefficient), and specific grid cell occupancy (spatial) descriptors are the main activity correlates. LogP is the most significant QSAR descriptor. 4D-QSPR models were also developed for two analog-membrane interaction properties, the change in a membrane transition temperature and the ability of the analogs to displace adsorbed Ca2+-ions from phosphatidylserine mono-layers. Conclusions. Spatial features, represented by grid cell occupancy descriptors, supplement partition coefficient, which is the most important determinant of in-vivo antiarrhythmic activity, to provide a comprehensive model for drug action. The QSPR models are less significant in statistical measures, and limited to interpretation of possible molecular mechanisms of action.
    Type of Medium: Electronic Resource
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