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Site modeling

Jin X, Wang NHL, Tarjus G and Talbot J 1993 Irreversible adsorption on nonuniform surfaoes the random site model J. Phys. Chem. 97 4256-8... [Pg.2852]

The range of systems that have been studied by force field methods is extremely varied. Some force fields liave been developed to study just one atomic or molecular sp>ecies under a wider range of conditions. For example, the chlorine model of Rodger, Stone and TUdesley [Rodger et al 1988] can be used to study the solid, liquid and gaseous phases. This is an anisotropic site model, in which the interaction between a pair of sites on two molecules dep>ends not only upon the separation between the sites (as in an isotropic model such as the Lennard-Jones model) but also upon the orientation of the site-site vector with resp>ect to the bond vectors of the two molecules. The model includes an electrostatic component which contciins dipwle-dipole, dipole-quadrupole and quadrupole-quadrupole terms, and the van der Waals contribution is modelled using a Buckingham-like function. [Pg.249]

PRISM (polymer reference interaction-site model) method for modeling homopolymer melts... [Pg.367]

Fig. 2. Two-site models of the sonochemical reactioas sites, (a) Thermal diffusioa sheU model (b) surface wave droplet model. Fig. 2. Two-site models of the sonochemical reactioas sites, (a) Thermal diffusioa sheU model (b) surface wave droplet model.
PLE catalyzes the hydrolysis of a wide range of meso-diesters (Table 2). This reaction is interesting from both theoretical and practical standpoints. Indeed, the analysis of a large range of kinetic data provided sufficient information to create a detailed active site model of PLE (31). From a practical standpoint, selective hydrolysis of y j (9-cyclo-I,2-dicarboxylates leads to chiral synthons that are valuable intermediates for the synthesis of a variety of natural products. [Pg.333]

Heterogeneity Adsorbents and ion exchangers can be physically and chemically heterogeneous. Although exceptions exist, solutes generally compete for the same sites. Models for adsorbent heterogeneity have been developed for both discrete and continuous distributions of energies [Ross and Olivier, On Physical Adsorption, Interscience, New York, 1964 Jaroniec and Madey, Rudzinsld and Everett, gen. refs.]. [Pg.1504]

One important class of integral equation theories is based on the reference interaction site model (RISM) proposed by Chandler [77]. These RISM theories have been used to smdy the confonnation of small peptides in liquid water [78-80]. However, the approach is not appropriate for large molecular solutes such as proteins and nucleic acids. Because RISM is based on a reduction to site-site, solute-solvent radially symmetrical distribution functions, there is a loss of infonnation about the tliree-dimensional spatial organization of the solvent density around a macromolecular solute of irregular shape. To circumvent this limitation, extensions of RISM-like theories for tliree-dimensional space (3d-RISM) have been proposed [81,82],... [Pg.144]

LG Boulu, GM Crippen. Voronoi binding site models Calculation of binding models and influence of drag binding data accuracy. I Comput Chem 10(5) 673-682, 1989. [Pg.367]

The integral equation method is free of the disadvantages of the continuum model and simulation techniques mentioned in the foregoing, and it gives a microscopic picture of the solvent effect within a reasonable computational time. Since details of the RISM-SCF/ MCSCF method are discussed in the following section we here briefly sketch the reference interaction site model (RISM) theory. [Pg.419]

Upon completion of both the preliminary and detailed site investigation, a conceptual model can be prepared. A conceptual model is essentially a site model which includes all of the information that has been acquired for the site from both preliminary and detailed investigations, as well as other investigations not directly related to the site. The conceptual model can be anything from simple diagrams to detailed computer simulations, depending ujran the complexity of the site. The model must be continually updated to include new information as it is developed. [Pg.129]

FIG. 5 Schematic of site parameters and interactions employed for the hollow-bridge site model of Te on W(IOO). Also depicted are the six hollow sites (squares) and adjacent bridge sites (small open circles) allowed in one strip in the construction of the transfer matrix. (Reprinted from Ref. 37 with permission from Elsevier Science.)... [Pg.457]

In view of the importance of water in chemistry and biology, there have been many attempts to construct simple yet effective intramolecular potentials for water molecules. Water monomers are traditionally left rigid. The early three-site model for water took positive charges on the hydrogens ( h) and a negative charge (qo = on the oxygen, and wrote the pair potential between two... [Pg.67]

A. Two site model with two equivalent non-interacting binding sites. Kb = 1.2 M 1, koff = 6.6x10 7 sec, kcb = 1.3 x 107/sec. This model is incorrect because a tight and a weak site have been observed with different off-rate constants as listed in part B. [Pg.193]

This equation gives (0) = 0, a maximum at =. /Km/K2, and (oo) = 0. The assumed mechanism involves a first-order surface reaction with inhibition of the reaction if a second substrate molecule is adsorbed. A similar functional form for (s) can be obtained by assuming a second-order, dual-site model. As in the case of gas-solid heterogeneous catalysis, it is not possible to verify reaction mechanisms simply by steady-state rate measurements. [Pg.438]

Solution This case is different than any previously considered site models since product can be formed by two distinct reactions. [Pg.439]

One component obeys the Bemoullian model the other two obey the enantiomorphic- site model. Similarly, the NMR data of fractionated copolymers can be used to demonstrate the presence of multiple components in the copolymers. An example is shown of ethylene-propylene copolymers where the NMR/fractionation data are used to show the presence of two or three catalytic sites. [Pg.174]

Note that it is not possible in this case to carry out the three-site analysis on the whole-polymer HMR data alone. There are only eight known values (the eight pentads) and seven parameters. Mathematically, it is therefore difficult to apply the three-site model. Fractionation data have to be used. [Pg.180]

In order to test higher-order or multi-site models, it is preferable to study HMR data of polymer fractions. In this work, we shall use the pairwise HMR/fractions data to fit to multi-site models. This Is carried out in the same way as in the pairwise fraction on the tactlcity data. We can either use the two-state B/B model, or even three-state B/B/B model If applicable. The comonomer sequence intensity data for the two fractions are entered Into the computer. A total of 12 entries are Involved (6 for each fraction). The equations for the three-state copolymer... [Pg.184]

Fig. 3.11 Alkylating polyamide binding site model and structures of polyamide-alkylator conjugates. The dotted triangle represents the alkylating agent. All other symbols are defined in Fig. 3.4. The CBI and chlorambucil alkylator domains are boxed... Fig. 3.11 Alkylating polyamide binding site model and structures of polyamide-alkylator conjugates. The dotted triangle represents the alkylating agent. All other symbols are defined in Fig. 3.4. The CBI and chlorambucil alkylator domains are boxed...

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See also in sourсe #XX -- [ Pg.370 ]




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A Model for the Active Sites

A Specialty Chemicals Site Assessment Model

Acetylcholine binding site model

Active Site Interaction Models

Active Site Models Computational Considerations

Active Site Models Experimental Considerations

Active Sites and Substrate Binding Models

Active sites homogeneous models

Active-Site Modeling

Active-Site and Protein Models

Active-site model

Active-site model Glutathione peroxidases

Active-site models and their sensitivity to radiation

Adenosine receptors binding site models

Adsorption dual-site Langmuir model

Affinity receptor site models

Anionic receptor sites model

Anions interlocking sites model

Binding site model, noncompetitive

Binding site three-point interaction model

Biological enzyme modeling active site structure

Biological models metal-containing sites

Catalyst sites, statistical models

Ceruloplasmin copper sites, structural model

Chymotrypsin active site model

Coincidence site lattice model

Coincident site lattice model

Conceptual site model

Cooperativity and the Extended Site Binding Model

Decoding site three-dimensional model

Dehydrogenase Active Site Models

Dual site Langmuir Hinshelwood model

Dual-site Langmuir Model

Dual-site model

Enantiomorphic site control statistical model

Enantiomorphic sites model

Enzyme site, computer modeling

Extended site binding model

Fitting of simulated isotherms with dual-site Langmuir model

Fixed-charge four-site model

Four-site charge model

Functional active site models

Glassy polymers site distribution model

Hexokinase, active site molecular model

Hole-resting-site model

Hypothetical active site lattice model

Immobilized functional active site model

Independent site model

Infinite sites model

Interaction site model

Interaction site type models

Interlocking sites model

Kinetic models single-site

Kinetics Modelling active sites

MUlti Site Complexation model

Mean field model with active sites

Metalloproteins active site, model development

Model Runs Using the Site Density of Amorphous Iron Hydroxide and Goethite

Model for Schedule 2 plant sites

Model receptor sites

Modeling Chlorinated Ethene Fate and Transport at a Contaminated Site on Dover Air Force Base

Modeling binding sites including ligand

Modeling binding sites including ligand information explicitly

Modeling of the site

Models for the Fe Site

Models hazardous waste site remediation

Models multi-site adsorption

Models octahedral site, trigonally distorted

Models of Hemoprotein Active Sites

Models of Hemoprotein Active Sites Momenteau)

Models of the Active Sites, Epoxide

Models ubiquinol binding site

Molecular modeling site characterization

Molecular modeling site models

Molybdate active site models

Monte Carlo/reference interaction site model

Multiple-site model

ODCase active site models

PRISM site model

Particle surface site-binding model

Pharmacophore Models into Receptor Site

Polymer reference interaction site model

Polymer reference interaction site model PRISM)

Polymer reference interaction site model PRISM) theory

Polymer reference interaction site model theory

Potential-Derived Monopole Models with Additional Nonatomic Sites

Process/site layout modeling

Pseudomonas active-site model

Random site model

Rate dual site model

Rate single site model

Reaction Products and the Single-Atom Site Model

Receptor binding site models

Reference Interaction Site Model theory

Reference interaction site model

Reference interaction site model RISM)

Reference interaction site model method

Reference interaction-site model integral equation

Refine Active Site Model

Sample Conceptual Site Model

Self-assembly extended-site binding model

Single-site binding model

Single-site model

Single-site titration model

Site Complexation Model (Triple-Layer)

Site binding kinetic model

Site binding model

Site competition models

Site energies in lattice-gas models

Site model

Site model theory

Site symmetry model

Site-Photoselection Model

Site-isolation model

Site-mixing model

Site-specific conditions modeling

Site-specific conditions modeling consequence screening

Site-specific simulation models

Six-site model

Static lattice site percolation model

Structural Models for the Bimetallic Site

Surface complexation models site concentration

The AHP Site Assessment Model

The Dual Reaction Center Site Model

The Single Reaction Center Site Model

The Two-Site Jump Model

The site-model theory

Three-dimensional reference interaction site model

Three-site charge model

Transferrins interlocking sites model

Transition state theories site model theory

Triple-layer model site-binding

Two-site exchange model

Two-site jump model

Two-site model

Ubiquinol, binding site modeling

Vinyl polymers three-site model

Voronoi binding site models

Water models five-site

Water models four-site

Water models reference interaction site model

Zeolite site model

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