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Predicting structures

Buckingham A D and Fowler P W 1983 Do electrostatic interactions predict structures of van der Waals molecules J. Chem. Phys. 79 6426... [Pg.215]

The reliability of the in silico models will be improved and their scope for predictions will be broader as soon as more reliable experimental data are available. However, there is the paradox of predictivity versus diversity. The greater the chemical diversity in a data set, the more difficult is the establishment of a predictive structure-activity relationship. Otherwise, a model developed based on compounds representing only a small subspace of the chemical space has no predictivity for compounds beyond its boundaries. [Pg.616]

R Unger, D Harel, S Wherland, JL Sussman. A 3-D building blocks approach to analyzing and predicting structure of proteins. Pi otems 5 355-373, 1989. [Pg.304]

C Chothia, AM Lesk, M Levitt, AG Amit, RA Mariuzza, SEV Phillips, RJ Poljak. The predicted structure of immunoglobulin dl.3 and its comparison with the crystal stracture. Science 233 755-758, 1986. [Pg.306]

All of the predicted structures are at least reasonably good. The two hybrid functionals produce the best structures, in excellent agreement with the experimental geometry. The SVWN and SVWNS functionals both produce good structures, while the BLYP geometry is the least accurate. [Pg.120]

The search for a conical intersection is also successful. The predicted structure is at the left. The predicted energies of the two states—the ground state and the first excited state—differ by about 0.00014 Hartrees, confirming that they are degenerate at these points on the two potential energy surfaces. ... [Pg.235]

Actual and predicted structures of three domains of intestinal fatty acid binding protein... [Pg.199]

Actual and predicted structures of an (X-helical domain of cytochrome bgg2... [Pg.199]

Preliminary results for baddeleyite phase indicate that it is very close in energy to columbite but at P=0 its volume is 8% smaller than that of the columbite structure. The predicted structure for this monoclinic phase at 0 GPa is a=4.7901 A, b=4.9151 A,... [Pg.22]

Prospector Examines and provides tabular, single-point (for preliminary material evaluation) and multi- point data (predict structural performance of a material under actual load conditions) for its 35,000 plastics by IDES Inc., Laramie, WY. [Pg.31]

From the human genome project it is known, that roughly 30,000 proteins exist in humans. Currently only the 3D-structures of few thousand human pr oteins or protein domains are known. Structures of membrane-bound proteins are several magnitudes rarer. Beside efforts to solve further structures like structural genomics, there is a challenge for computational approaches to predict structures and function for homologous proteins. [Pg.779]

A superfamily of cation channels conserved in mammals, flies, worms and yeast. The various TRP-proteins bear-sequence and predicted structural similarities to the founding member of this superfamily, transient receptor-potential (TRP), a light activated cation channel in the Dmsophila photoreceptor. [Pg.1243]

The Principles Determining the Structure of Complex Ionic Crystals.—The success of the coordination method in predicting structures for brookite and topaz has led to the proposal of a set of principles governing the structure of a rather extensive class of complex ionic crystals. [Pg.286]

We believe that our conclusions can be accepted with considerable certainty, for the agreement between the predicted structure and the experimental results in regard to space-group symmetry, size of the unit of structure, and intensities of reflections on rotation photographs is so striking as to remove nearly completely from consideration the possibility of its being accidental. [Pg.499]

The predicted structure has been verified by the comparison of the observed intensities of reflection for a large number of planes and those calculated with the use of Equation 1. Data for such comparisons for planes (feOO) and (hOl) reflecting on oscillation photographs are given in Tables I and V, and for other planes giving Laue reflections in... [Pg.535]

Molecular mechanics force fields have largely been parameterised using the best available data from the gas phase and (in some cases) from liquid phase or solution data. The question therefore arises as to how applicable molecular mechanics force fields are to predicting structures of molecules in the liquid crystal phase. There is now good evidence from NMR measurements that the structure of liquid crystal molecules change depending on the nature of their... [Pg.50]

In this contribution it is shown that local density functional (LDF) theory accurately predicts structural and electronic properties of metallic systems (such as W and its (001) surface) and covalently bonded systems (such as graphite and the ethylene and fluorine molecules). Furthermore, electron density related quantities such as the spin density compare excellently with experiment as illustrated for the di-phenyl-picryl-hydrazyl (DPPH) radical. Finally, the capabilities of this approach are demonstrated for the bonding of Cu and Ag on a Si(lll) surface as related to their catalytic activities. Thus, LDF theory provides a unified approach to the electronic structures of metals, covalendy bonded molecules, as well as semiconductor surfaces. [Pg.49]

A Strength of the AFC method is its ability to generate both neutral and zwit-terionic log P estimates for amino acids and other selected zwitterions. The inherent weakness of any estimahon method is predicting structure types not included during method training. The AFC method is no exception. [Pg.364]

One straightforward choice for the X-ray target function is the least square residual that represent the discrepancy between the observed and model-predicted structure factors ... [Pg.355]


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See also in sourсe #XX -- [ Pg.295 ]




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3D structure prediction

A Classic Optimisation Problem Predicting Crystal Structures

A Comparison of Protein Structure Prediction Methods CASP

Ab initio prediction of protein structure

Accuracy of structure predictions

Advances in Crystal Structure Prediction and Applications to Pharmaceutical Materials

All-atom protein structure prediction

Amino acid sequences structure prediction from

Applications - Protein Structure Prediction

Applications of Crystal Structure Prediction

Are crystal structures predictable

Blind Tests of Crystal Structure Prediction

Boroxol Rings in Crystalline Structures Predictions of New B2O3 Polymorphs from First-Principles

Cambridge Crystallographic Data Centre crystal structure prediction blind tests

Carbamazepine structure prediction

Computational modeling structure prediction

Computational studies structure prediction

Conformational analysis crystal structures predicted

Conformations structure prediction models

Critical Assessment Structure Prediction

Critical Assessment of Structure Prediction

Critical Assessment of Techniques for Protein Structure Prediction

Critical Assessment of Techniques for Protein Structure Prediction (CASP

Crystal Structure Prediction Methodologies

Crystal structure prediction

Crystal structure prediction CCDC blind tests

Crystal structure prediction Monte Carlo methods

Crystal structure prediction Subject

Crystal structure prediction analysis

Crystal structure prediction applications

Crystal structure prediction assumption

Crystal structure prediction blind tests

Crystal structure prediction by computer

Crystal structure prediction clustering

Crystal structure prediction conformational analysis

Crystal structure prediction conformer selection

Crystal structure prediction defined

Crystal structure prediction intermolecular potential

Crystal structure prediction lattice energy calculation

Crystal structure prediction lattice energy minimization

Crystal structure prediction lattice vibrations

Crystal structure prediction molecular dynamics

Crystal structure prediction molecular flexibility

Crystal structure prediction molecular mechanics

Crystal structure prediction polymorphism

Crystal structure prediction search method

Crystal structure prediction solvates

Crystal structure prediction space groups

Crystal structure prediction stability ranking

Crystal structure prediction stoichiometry

Crystal structure prediction techniques used

Crystal structure prediction thermodynamics

Crystal structure prediction/control

Crystal structure, predicting

Crystal structures, predicted

Crystal symmetries structure predictions

Disulfides structure prediction

Electronic structure enthalpy predictions

Electronic structure geometric predictions

Electronic structure spectra predictions

Energy Calculations and Crystal Structure Predictions

Energy Calculations and Structure Predictions

Enthalpy predictions electronic structure calculations

Enzymes structure prediction

Expert system chemical structure prediction

First-principles Methods for Predicting Protein Structure

Free energy minimization, secondary structure prediction

Free energy predictions electronic structure calculations

Further Assessments of Crystal Structure Prediction

Gene structure prediction

Geometrical representation structure prediction

Hartree-Fock calculations and structure predictions

Homology modeling sequence-structure-function prediction

Homology modeling structure prediction

Knowledge-based prediction tertiary structure

Knowledge-based structural prediction

Learning for Protein Structure and Function Prediction

Ligand identification sequence-structure-function prediction

Macromolecular structures prediction

Methods for Structure Prediction

Molecular crystals structure predictions

Molecular modeling protein structure prediction

Motif-based secondary structure prediction

Online protein structure prediction

Organic crystal structure prediction

Pair interactions sequence-structure-function prediction

Peptides tertiary structure prediction

Performance in Structure Prediction

Poisson-Boltzmann equation structure prediction

Polypeptides structure-prediction methods

Predicting Biodegradation from Chemical Structure

Predicting Protein Tertiary Structure

Predicting Structures and Assigning Notations

Predicting Structures from Formulae

Predicting and Evaluating Crystal Structures

Predicting bulk structure-property relationships

Predicting the hyperfine structure of an EPR spectrum

Prediction Methods Based on 3-D Molecular Structure

Prediction from structural groups

Prediction of Molecular Structure-Property Relationships

Prediction of Open-framework Aluminophosphate Structures by using the AASBU Method with Lowensteins Constraints

Prediction of Organic Crystal Structure, Thermodynamics, and Solubility

Prediction of Protein Secondary Structures from Sequences

Prediction of Secondary Structure in Proteins

Prediction of Tertiary Structure

Prediction of crystal structures

Prediction of secondary and tertiary protein structure

Prediction of secondary structure

Prediction of structure

Prediction structure relationship

Prediction techniques sequence-structure-function

Prediction techniques structural reproducibility

Prediction techniques structure

Prediction techniques threaded structures

Prediction, structure-based

Predictions 1 Perfect Planar Structure

Predictions for Proteins with Known 3D Structure

Protein Secondary Structure Prediction Suite

Protein Structure Prediction in ID, 2D, and

Protein folding quaternary structure prediction

Protein folding tertiary structure prediction

Protein secondary structure prediction

Protein secondary structures predicting

Protein secondary structures structure prediction from

Protein structure predicting

Protein structure prediction

Protein structure prediction approaches

Protein structure prediction from

Protein structure prediction from amino acid sequences

Protein tertiary structure prediction

Proteomics prediction of protein structures

Quantitative structure-activity relationship prediction

Quantitative structure-activity relationships predicting with QSARs

Quantitative structure-activity relationships predictive models

Quantitative structure-retention relationships , predicting

Quantum mechanical structural predictions

Quaternary structure prediction, protein

Radius Ratios and Predicting Structure

Retention index prediction from structure

Secondary structural prediction, tertiary

Secondary structure prediction

Secondary structure prediction algorithm evaluation

Secondary structure prediction methods

Secondary structure predictions approaches

Secondary structures predicting

Shell predicting crystal structures

Skill 1.3c-Predict molecular geometries using Lewis dot structures and hybridized atomic orbitals, e.g., valence shell electron pair repulsion model (VSEPR)

Solvates structure prediction

Solvation energy models structure prediction

Statistical methods, structure prediction from sequence

Structural predictions

Structure Analysis and Prediction

Structure Prediction Methods

Structure Prediction and Molecular Docking

Structure Prediction from Sequence by Statistical Methods

Structure determination predictive methods

Structure predicting from mass spectra

Structure prediction

Structure prediction assessment

Structure prediction blind tests

Structure prediction flexible molecules

Structure prediction from infrared spectra

Structure prediction goals

Structure prediction search methods

Structure prediction techniques computational models

Structure prediction techniques free energy modeling

Structure prediction techniques identification

Structure prediction techniques polypeptides

Structure prediction techniques potential energy models

Structure prediction, from

Structure prediction, from sequence

Structure-property predictions

Structure-property predictions alternation

Structured-prediction

Structured-prediction

Tertiary protein structure knowledge-based prediction

Tertiary protein structure predictions, derivation from

Testing for false positive predictions in membrane and soluble proteins of crystallographically known structure

The Challenge of Affinity Prediction Scoring Functions for Structure-Based Virtual Screening

The Polymers Structure and Mechanical Properties Prediction

Tropomyosin structure prediction

Troponin structure prediction

Understanding and Predicting Protein Structure

Understanding and predicting stiffness in advanced fibre-reinforced polymer (FRP) composites for structural applications

VSEPR structures predicted/rationalized

Valence shell electron pair repulsion predicting molecular structure using

Valence shell electron-pair repulsion predicting molecular structure

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