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Properties based

While simulations reach into larger time spans, the inaccuracies of force fields become more apparent on the one hand properties based on free energies, which were never used for parametrization, are computed more accurately and discrepancies show up on the other hand longer simulations, particularly of proteins, show more subtle discrepancies that only appear after nanoseconds. Thus force fields are under constant revision as far as their parameters are concerned, and this process will continue. Unfortunately the form of the potentials is hardly considered and the refinement leads to an increasing number of distinct atom types with a proliferating number of parameters and a severe detoriation of transferability. The increased use of quantum mechanics to derive potentials will not really improve this situation ab initio quantum mechanics is not reliable enough on the level of kT, and on-the-fly use of quantum methods to derive forces, as in the Car-Parrinello method, is not likely to be applicable to very large systems in the foreseeable future. [Pg.8]

A challenging task in material science as well as in pharmaceutical research is to custom tailor a compound s properties. George S. Hammond stated that the most fundamental and lasting objective of synthesis is not production of new compounds, but production of properties (Norris Award Lecture, 1968). The molecular structure of an organic or inorganic compound determines its properties. Nevertheless, methods for the direct prediction of a compound s properties based on its molecular structure are usually not available (Figure 8-1). Therefore, the establishment of Quantitative Structure-Property Relationships (QSPRs) and Quantitative Structure-Activity Relationships (QSARs) uses an indirect approach in order to tackle this problem. In the first step, numerical descriptors encoding information about the molecular structure are calculated for a set of compounds. Secondly, statistical and artificial neural network models are used to predict the property or activity of interest based on these descriptors or a suitable subset. [Pg.401]

The rotational isomeric state (RIS) model assumes that conformational angles can take only certain values. It can be used to generate trial conformations, for which energies can be computed using molecular mechanics. This assumption is physically reasonable while allowing statistical averages to be computed easily. This model is used to derive simple analytic equations that predict polymer properties based on a few values, such as the preferred angle... [Pg.308]

Similar materials are available based on potato starch, eg, PaseUi SA2 which claims DE below 3 and has unique properties based on its amylose—amylopectin ratio pecuhar to potato starch. The product contains only 0.1% proteia and 0.06% fat which helps stabilize dried food mixes compounded with it. Another carbohydrate raw material is waxy-maize starch. Maltodextrias of differeat DE values of 6, 10, and 15, usiag waxy-maize starch, are available (Staley Co.). This product, called Stellar, is offered ia several physical forms such as agglomerates and hoUow spheres, and is prepared by acid modification (49). Maltodextrias based oa com starch are offered with DEs of 5, 10, 15, and 18 as powders or agglomerates (Grain Processing Corp.). [Pg.119]

Flotation or froth flotation is a physicochemical property-based separation process. It is widely utilised in the area of mineral processing also known as ore dressing and mineral beneftciation for mineral concentration. In addition to the mining and metallurgical industries, flotation also finds appHcations in sewage treatment, water purification, bitumen recovery from tar sands, and coal desulfurization. Nearly one biUion tons of ore are treated by this process aimuaHy in the world. Phosphate rock, precious metals, lead, zinc, copper, molybdenum, and tin-containing ores as well as coal are treated routinely by this process some flotation plants treat 200,000 tons of ore per day (see Mineral recovery and processing). Various aspects of flotation theory and practice have been treated in books and reviews (1 9). [Pg.40]

Tensile, flexural, and impact properties based on 3.1-mm thick ASTM specimens. [Pg.465]

Physical Properties. The physical properties of cmde tars vary over a wide range. Investigation has been mainly concerned with estabHshing correlations between the more readily deterrnined chemical and physical properties of the distillate oils and residual pitch, and other properties. Based on the correlations, other properties can be predicted with an accuracy sufficient for such purposes as plant design (Table 4). [Pg.341]

Even though surtace-property-based liquid-solid-liquid separation techniques have yet to be widely used in significant industrial applications, several studies which demonstrate their effectiveness have appeared in literature. [Pg.2015]

As mentioned in Section 10.3.2, there has been recent interest in the use of the Dow constrained geometry catalyst system to produce linear low-density polyethylenes with enhanced properties based, particularly, on ethylene and oct-l-ene. [Pg.211]

Only a small amount of work has been done up to now concerning the prediction of bond strengths and other properties based on the results of the analysis of the resin. Ferg et al. [59] worked out correlation equations evaluating the chemical structures in various UF-resins with different F/U molar ratios and different types of preparation on the one hand and the achievable internal bond as well as the subsequent formaldehyde emission on the other hand. These equations are valid only for well defined series of resins. The basic aim of such experiments is the prediction of the properties of the wood-based panels based on the composition and the properties of the resins used. For this purpose various structural components are determined by means of - C NMR and their ratios related to board results. Various papers in the chemical literature describe examples of such correlations, in particular for UF, MF, MUF and PF resins [59-62]. For example one type of equation correlating the dry internal bond (IB) strength (tensile strength perpendicular to the plane of the panel) of a particleboard bonded with PF adhesive resins is as follows [17]... [Pg.1053]

Although it is required to refine the above condition I in actuality, this rather simple but impressive prediction seems to have much stimulated the experiments on the electrical-conductivity measurement and the related solid-state properties in spite of technological difficulties in purification of the CNT sample and in direct measurement of its electrical conductivity (see Chap. 10). For instance, for MWCNT, a direct conductivity measurement has proved the existence of metallic sample [7]. The electron spin resonance (ESR) (see Chap. 8) [8] and the C nuclear magnetic resonance (NMR) [9] measurements have also proved that MWCNT can show metallic property based on the Pauli susceptibility and Korringa-like relation, respectively. On the other hand, existence of semiconductive MWCNT sample has also been shown by the ESR measurement [ 10], For SWCNT, a combination of direct electrical conductivity and the ESR measurements has confirmed the metallic property of the sample employed therein [11]. More recently, bandgap values of several SWCNT... [Pg.42]

Effect models describe the impact of the physical effects of a fire, e.xplosion, or toxic gas release on exposed people, the environment or property, based on the results of tlie source, dispersion, and fire and explosion models. [Pg.516]

The AIM facility in Gaussian can be used to predict a variety of atomic properties based on this theory. We will use it to compute atomic charges and bond order for the ally cation. [Pg.198]

In medical applications some important biological properties - immunogenic, anti-tumour and anti-viral - can be exploited, as well as the established functional properties based on rheology and gel formation. [Pg.228]

CAMPUS uses a uniform database structure and uniform interface for all participating suppliers, with frequent updates of the property data. It allows preselection or screening of materials, suitable for specific applications, from a worldwide range of commercial plastics, while continuously being developed further with respect to its properties base. CAMPUS is based on two international standards for comparable data, that use meaningful properties based on unambiguous selection of specimen types... [Pg.594]

This reverse electrochemical control of the gel composition and volume is the basis for the singular electrochemical properties and the concomitant applications of conducting polymers. Reactions and properties based on polypyrrole films can be summarized as shown in Table 5 and below ... [Pg.340]

Polymeric blends are popularly known to show desired properties based on the components. But their nanocomposites have been prepared to further modify the properties. Various blends like NR-ENR and PP-EPDM [188,189] with nanofillers have also been smdied. [Pg.47]

Van de Waterbeemd, H., Smith, D. A., Beaumont, K., Walker, D. K. Property-based design optimization of drug absorption and pharmacokinetics. [Pg.43]

Van de Waterbeemd, H. Property-based lead optimization. In Biological and Physicochemical Profiling in Drug Research, Testa, B., Kramer, S. D., Wunderli-Allenspach, H., Folkers, G. (eds.), VHCA, Zurich and Wiley-VCH, Weinheim, 2006, pp. 25-45. [Pg.44]

Krarup, L. H., Christensen, 1. T., Hovgaard, L., Frokjaer, S. Predicting drug absorption from molecular surface properties based on molecular dynamics simulations. Pharm. Res. 1998, 15, 972-978. [Pg.125]

Raevsky, 0. A. Physicochemical descriptors in property-based drug design. Minirev. Med. Chem. 2004, 4, 1041-1052. [Pg.152]

Abraham, M. H., Ibrahim, A., Zissimos, A. M., Zhao, Y. H., Comer, J. E., Reynolds, D. Application of hydrogen bonding calculations in property based dmg design. Drug Discov. Today 2002, 7, 1056-1063. [Pg.329]

In this chapter, we describe substructure-based logP calculation approaches comprising fragmental and atom-based methods property-based approaches are discussed in Chapter 15. [Pg.358]

The importance of methods to predict log P from chemical structure was described in Chapter 14, which is focused on fragment- and atom-based approaches. In this chapter property-based approaches are reviewed, which comprise two main categories (i) methods that use three-dimensional (3D) structure representation and (ii) methods that are based on topological descriptors. [Pg.381]

I 75 Prediction of LogP with Property-based Methods... [Pg.388]


See other pages where Properties based is mentioned: [Pg.186]    [Pg.135]    [Pg.431]    [Pg.178]    [Pg.562]    [Pg.624]    [Pg.213]    [Pg.649]    [Pg.356]    [Pg.248]    [Pg.149]    [Pg.180]    [Pg.41]    [Pg.151]    [Pg.358]    [Pg.376]    [Pg.381]    [Pg.382]    [Pg.384]    [Pg.386]    [Pg.392]    [Pg.394]    [Pg.394]   
See also in sourсe #XX -- [ Pg.102 , Pg.103 , Pg.104 , Pg.109 , Pg.110 ]

See also in sourсe #XX -- [ Pg.102 , Pg.103 , Pg.104 , Pg.109 , Pg.110 ]




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Acetone acid-base properties

Acid-Base Properties and Charge Delocalization

Acid-Base Properties and Charge Delocalization. II

Acid-Base Properties and Ion-Dipole Interactions

Acid-Base Properties and Partial Charge

Acid-Base Properties of Amorphous Metal Oxides

Acid-Base Properties of Cation-Exchanged Montmorillonites

Acid-Base Properties of Minerals and Rocks

Acid-Base Properties of Salts and Oxides

Acid-Base Properties of Vanadium Oxide Catalysts

Acid-Base Properties of Zeolites

Acid-Base and Redox Properties of Mixed Oxides

Acid-base and redox properties

Acid-base interactions measurement Lewis acidic properties

Acid-base interactions measurement adsorptive properties

Acid-base interactions measurement catalytic properties

Acid-base interactions measurement surface properties

Acid-base ionization properties

Acid-base properties

Acid-base properties amorphous metal oxides

Acid-base properties catalysis

Acid-base properties mixed oxides

Acid-base properties of amino acids

Acid-base properties of electronically

Acid-base properties of oxides

Acid-base properties of oxides and hydrides

Acid-base properties of salt

Acid-base properties of salt solutions

Acid-base properties of water

Acid-base properties oxide surfaces

Acid-base properties pure oxides

Acid-base properties, binary

Acid-base properties, binary hydrogen compounds

Acid-base properties, of organic

Acid-base properties, of organic substances

Acid-base properties, of surfaces

Acid-based properties of amino

Acid-based properties of amino acids

Add-base properties

Adsorption acid-base surface properties

Adsorption base properties

Alanine acid-base properties

Alcohols acid-base properties

Alternative Strategy Property-based Approach

Amines acid-base properties

Amino Acids Have Both Acid and Base Properties

Amino acid-based surfactants biological properties

Amino acid-based surfactants physicochemical properties

Amino acids acid base properties

Anilines acid-base properties

Aromatics, base properties

Aromatics, base properties vapor pressure, acids

Asphalt-based coatings properties

Base Stocks properties

Base polymer properties

Base properties, Lewis, solvents

Base-pairing properties

Based on Colligative Properties

Based on Global Two-Dimensional Structural Properties

Based on Surface Properties

Bases Properties and Examples

Bases acid-base properties

Bases chemical properties

Bases chemical properties, 635 conjugate

Bases physical properties

Bases properties

Binary metal oxides acid-base properties

Biochemistry acid-base properties

Biopolymer-based nanocomposites properties

Biosensors and bioassay, nanoparticles based optical properties

Bonded stationary phases acid-base properties

Bronsted acid-base properties

Carbon nanotubes -based electrochemical properties

Carboxylic acids acid-base properties

Cellulose-Based Starch Composites Structure and Properties

Cellulose-based composites physical properties

Cellulose-based composites properties

Ceria based solid electrolytes, properties

Cerium oxides acid-base properties

Chromium based oxides acid-base properties

Clay properties Lewis base

Commercial property-based whole

Composites, polymer-based filler, mechanical properties

Computing Fragment-Based Properties

Correlation effects electrical properties bases

Cracking catalysts base exchanging properties

Critical Base Material Properties

Drug properties structure-based design

Electrical properties bases

Electrical properties bases permanent moments

Electrical properties dmit-based compounds

Electrolyte and Acid-Base Properties

Electronically excited states of organic molecules, acid-base properties

Excited state acid-base properties

Explosive properties heterocyclic bases perchlorates

Fabrication and Properties of Mg-Based Phosphate Ceramics

Facies-based Characterization of Hydraulic and Hydrogeochemical Aquifer Properties

Fulvic acids acid-base properties

Functional Surface Properties by Plasma-Based Processes

Fundamental Property Relations Based on the Gibbs Energy

Fuzzy Hierarchical Cross-Classification of Chemical Elements Based on Ten Physical Properties

GENERAL PROPERTIES OF BASES

General Properties of Acids and Bases

General Properties of Ionic Liquids as Electrolytes for Carbon-Based Double Layer Capacitors

Glycine acid base properties

Gypsum-based plasters properties

Heteroaromatic compounds acid—base properties

Hierarchical Fuzzy Classification of Chemical Elements Based on Ten Physical Properties

Histidine acid-base properties

Humic acids acid-base properties

Humic substances acid-base properties

Hydrazine acid-base properties

Hydrides acid-base properties

Hydrogen peroxide acid/base properties

Identification of Successful Variants Based on Binding Properties

Imidazole acid/base properties

Interfacial Acid-Base Properties of Soils

Interfacial acid-base properties

Intermolecular interaction property based potential model calculations

Ionic compounds acid-base properties

Ionic liquids acid-base property

Ketones acid-base properties

Key Base Stock Properties

Lanthanum based electrolytes properties

Lewis acid-base properties

Lewis acid-base properties, metal

Libraries property-based

Magneto-Optical Properties of ZnO-Based DMSs

Many Salts Have Acid-Base Properties in Aqueous Solution

Mechanical Properties in Blends of Polypropylene and Polyolefin-Based Copolymers

Mechanical Properties of Composites Based on Thermosetting Polymers

Mechanical properties gelatin-based films

Mechanical properties plant-based fibres

Mechanical properties starch-based edible films

Mechanical properties, protein-based

Mechanical properties, protein-based materials

Metal oxides acid-base properties

Metal-based dendrimers photophysical properties

Methods based on transport properties

Mixed acid-base properties

Molecules acid/base properties

Molecules acid/base properties shapes

Molecules acid/base properties uncharged

Mordenite acid-base properties

More About the Acid-Base Properties of Amines

NR-based calcium carbonate mechanical properties

Neat and reinforced polyamide 6 based on post consumer recyclate examples of properties

Nitrogen-based surfactants properties

Novel electronic and photonic properties of thiophene-based oligomers

Nucleic acid base properties

Observing Properties of Acids and Bases

Oil-based coatings properties

On acid-base properties

Organic molecules acid/base properties

Oxides acid-base properties

Peptides acid-base properties

Phenols acid-base properties

Physical Properties Based on Sequence

Physical Properties Data Base

Physical Properties of PAN-Based Carbon Fibers

Physical Properties of Pitch-Based Carbon Fibers

Physical properties of alginate-based materials

Physical properties separation based

Physical properties starch-based edible films

Physical properties, MEMS-based

Physical properties, sequence-based

Physicochemical Properties Based on Sequence

Polyester-based composites properties

Polyester-based polyurethane, tensile properties

Prediction Power of Property-based Approaches

Prediction of Log P with Property-based Methods

Processability and Property Latitude of Elastomers Based on EO-Capped, Ultra-Low Monol Polyols

Processability and Property Latitude of Elastomers Based on Ultra-Low Monol PPG Polyols

Properties Based on Isosurfaces

Properties and Applications of Cellulose-Based Plastics

Properties and Structure of the Anhydro-Bases

Properties and characterization of electrically conductive nanocellulose-based composite films

Properties fragment-based

Properties of Acids and Bases

Properties of Adhesives Based on Polymeric Mixtures

Properties of Base Materials

Properties of Base Substrates

Properties of Bio-Based Polymers

Properties of Lowry-Br0nsted acids and bases

Properties of Nitrogen-Based Surfactants

Properties of PLA-Based Nanocomposites

Properties of Protein-based Materials

Properties of Purine and Pyrimidine Bases

Properties of Rayon-Based Carbon Fibers

Properties of Sprut-5M Adhesive-Based Reinforced Coatings

Properties of bases

Properties of the Cluster-Based Hybrid Polymers

Properties of the Schiff base

Property Comparison of Base- Versus Acid-Catalyzed RF Aerogels

Property Data Bases

Property based potential model calculations

Property-Based Approaches to Design Rules for Reduced Toxicity

Property-based alignment

Property-based approaches

Property-based descriptor

Property-based design

Property-based library design

Property-based space

Protein acid-base properties

Pseudocritical properties based

Purine bases, properties

Pyridine acid-base properties

Pyrimidine bases, properties

Pyrrole acid-base properties

Quadratic Non-Linear Optical Properties of Tin-Based Coordination Compounds

Reasons for Adhesive Properties of Polyurethane and Diisocyanate-Based Adhesives

Relation between the complexing power of solvents and their acid-base properties

Rocks: acid-base properties

Rubber-based adhesive physical properties

Salt solutions, acid-base properties

Salts acid-based properties

Salts, acid-base properties

Scaling properties based block copolymers

Sequences physicochemical properties based

Silica acid-base properties

Silica-alumina, acid-base properties

Silicon-based alternating copolymers properties

Silicon-based flammability properties

Silicon-based material properties

Silsesquioxane-based polymer properties

Silver compounds acid/base properties

Singlet states, acid-base properties

Skill 19.3 Demonstrate knowledge of basic techniques used to separate substances based on differences in properties

Skill 7.6 Predicting physical and chemical properties based on the bonding in a substance

Slags acid/base properties

Solubility and Acid-Base Properties of Organic Substances

Solution acid-base properties of salt solutions

Solvents acid-base, properties

Solvents, mixed aqueous acid/base properties

Some Unique Features of Dendrimers Based upon Self-Assembly and Host-Guest Properties

Specific Base Paper Properties Affecting Coating

Structure, Morphology, and Mechanical Properties of Polyolefin-Based Elastomers

Styrene-based plastics general properties

Styrene-based plastics properties and structure of polystyrene

Surface Acid-Base Properties of Montmorillonite

Surface acid-base properties

Surface acid-base properties montmorillonite

Surface acid-base properties montmorillonites

Surface acid-base properties study

Surface complexation models acid-base properties

Surface-property-based methods, recycling

Synthesis, characterization and properties of regioregular polythiophene-based materials

Tautomeric properties, nucleic acid bases

The Acid-Base Properties of Amino Acids

The Acid-Base Properties of Water

The Effect of Structure on Acid-Base Properties

The molecular probe approach assessment of acid-base properties

Theories of van der Waals Forces Based on Bulk Properties

Three-Dimensional Similarity Based on Geometric Properties

Three-Dimensional Similarity Based on Steric Properties

Tools to Identify Bioisosteric Groups Based on Similarity in Their Properties

Triazoles acid/base properties

Tribological properties of polymer-based composites with nanoscaled fillers

Triplet State Properties of Free-Base Porphin

Triplet states, acid-base properties

Vibrational Properties of Composites Based on Conducting Polymers and Carbon Nanotubes

Viscoelastic Properties of Natural Rubber Based Blends and IPNs

Water acid-base properties

Water soluble polymer-based barrier properties

Water soluble polymer-based mechanical properties

Water soluble polymer-based optical properties

Water soluble polymer-based thermal properties

Water-based paints basic properties

Water-based reactions properties

What Are the Acid-Base Properties of Amines

What Are the Acid-Base Properties of Amino Acids

What Are the Acid-Base Properties of Carboxylic Acids

Zeolite base properties

Zeolites acid-base properties

Zirconia based electrolytes properties

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