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Conformer energy

Variations of these releases are implemented in almost every commercial or academic software package, which cannot be fisted in this context. A comprehensive comparison of several force fields focusing the calculation of conformational energies of organic molecules has been published by Pettersson and liljefors [1]. [Pg.350]

The Empirical Conformational Energy Program for Peptides, ECEPP [63, 64], is one of the first empirical interatomic potentials whose derivation is based both on gas-phase and X-ray crystal data [65], It was developed in 1975 and updated in 1983 and 1992. The actual distribution (dated May, 2000) can be downloaded without charge for academic use. [Pg.354]

I. Pettersson, T. Liljefors, Molecular mechanics calculated conformational energies of organic molecules a comparison of force fields, in Reviews in Computational Chemistry, Vbl. 9,... [Pg.356]

D.R. Ripoll, H.A. Scheraga, ECEPP Empirical Conformational Energy Program for Peptides, in The Encyclopedia of Computational Chemistry, Vol. 2,... [Pg.358]

Smith G D and R L Jaffe 1996. Quantum Chemistry Study of Conformational Energies and Rotational Energy Barriers in u-Alkanes. Journal of Physical Chemistry 100 18718-18724,... [Pg.127]

Bostrom J, P-O Norrby and T Liljefors 1998, Conformational Energy Penalties of Protein-boun Ligands. Journal of Computer-A ided Molecular Design 12 383-396. [Pg.737]

CONFORMATIONAL ENERGY, PART 1 GEOMETRY AND STERIC ENERGY OF INITIAL CONFORMATION. [Pg.104]

Empirical conformational energy program for peptides (ECEPP) is the name of both a computer program and the force field implemented in that program. This is one of the earlier peptide force fields that has seen less use with the introduction of improved methods. It uses three valence terms that are fixed, a van der Waals term, and an electrostatic term. [Pg.54]

In Chapter 2, a brief discussion of statistical mechanics was presented. Statistical mechanics provides, in theory, a means for determining physical properties that are associated with not one molecule at one geometry, but rather, a macroscopic sample of the bulk liquid, solid, and so on. This is the net result of the properties of many molecules in many conformations, energy states, and the like. In practice, the difficult part of this process is not the statistical mechanics, but obtaining all the information about possible energy levels, conformations, and so on. Molecular dynamics (MD) and Monte Carlo (MC) simulations are two methods for obtaining this information... [Pg.60]

Sources, which compare the accuracy of various levels of theory for describing conformational energy differences, are... [Pg.191]

Ah initio calculations of polymer properties are either simulations of oligomers or band-structure calculations. Properties often computed with ah initio methods are conformational energies, polarizability, hyperpolarizability, optical properties, dielectric properties, and charge distributions. Ah initio calculations are also used as a spot check to verify the accuracy of molecular mechanics methods for the polymer of interest. Such calculations are used to parameterize molecular mechanics force fields when existing methods are insulficient, which does not happen too often. [Pg.310]

For 1,3-dithiolanes the ring is flexible and only small energy differences are observed between the diastereoisomeric 2,4-dialkyl derivatives. The 1,3-oxathiolane ring is less mobile and pseudoaxial 2- or 5-alkyl groups possess conformational energy differences (cf. 113 114) see also the discussion of conformational behavior in Section 4.01.4.3. [Pg.32]

In the following, the method itself is introduced, as are the various techniques used to perform normal mode analysis on large molecules. The method of normal mode refinement is described, as is the place of normal mode analysis in efforts to characterize the namre of a protein s conformational energy surface. [Pg.154]

A number of studies have compared normal mode analysis predictions with results from more realistic simulation techniques or experiments. These studies shed light on the nature of the conformational energy surface and the effect of solvent. [Pg.163]

M Vasquez, G Nemethy, ElA Scheraga. Conformational energy calculations on polypeptides and proteins. Chem Rev 94 2183-2239, 1994. [Pg.309]


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See also in sourсe #XX -- [ Pg.530 ]

See also in sourсe #XX -- [ Pg.530 ]




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2-Methyl-1,3-dioxane, conformational energies

Activation free energies, conformational behaviour and dynamics

Acyclic model compounds, conformational energy

Alanine conformer relative energies

Anomeric effect Conformational energy

Binding energies conformer stabilization

Binding free energy conformational flexibility

Biotin energy conformation

Butane, bond distances conformational energies

Calculated Conformational Energies

Calculated Conformational Energy Cutoff Values

Calculated conformational energies comparison

Chain conformation energy calculations

Comparison of conformational energies

Conformation calculating energy

Conformation change energy barriers

Conformation change energy transfer fluorescence

Conformation conformational energy

Conformation energies

Conformation energy calculations

Conformation energy, theoretical calculation

Conformation free energies

Conformation, cycloalkanes energy

Conformational Free Energies in Pyranoses

Conformational analysis destabilization energies

Conformational analysis energy

Conformational analysis global energy minimum

Conformational and Packing Energy Analysis of Polymer Epitaxy

Conformational change, energy-mediated

Conformational energies inversion barrier

Conformational energies torsional barrier

Conformational energies, additivity

Conformational energy

Conformational energy calculations

Conformational energy calculations isotactic/syndiotactic polymers

Conformational energy contour maps

Conformational energy cutoffs

Conformational energy cyclic model compounds

Conformational energy diagram

Conformational energy differences

Conformational energy dimethoxymethane

Conformational energy functions

Conformational energy maps

Conformational energy methods

Conformational energy of ethane

Conformational energy parameter

Conformational energy penalty

Conformational energy saccharides

Conformational energy short-range contributions

Conformational energy surface

Conformational energy surfaces, testing

Conformational energy torsional potentials

Conformational energy, and

Conformational energy, change

Conformational equilibria free energy

Conformational free energies pyranoses

Conformational free energy table

Conformational free energy, definition

Conformational free energy, definition measurement

Conformational isomers energy diagram

Conformational potential energy maps

Conformational processes energy requirements

Conformations, anti energies

Conformations, potential energy

Conformer transformation energy

Conformers energy differences between

Conformers relative energies

Correlation, effects conformational energy

Cyclohexane conformational energies

Cyclohexene lower-energy conformation

Cyclopentane, conformational energy barrier

Cysteine Conformational energy

ECEPP (empirical conformational energy

ECEPP Empirical Conformational Energy Program for Peptides

Empirical Conformational Energy program

Empirical Conformational Energy program for Peptides

Empirical conformational energy

Energy Metabolism in Conformational Diseases

Energy barrier, and conformation

Energy conformations and

Energy conformations of butane

Energy difference, between axial and equatorial conformers

Energy matrices conformational distributions

Energy of conformations

Energy optimized conformers

Energy, cyclohexane conformations

Energy-component changes for ethane and ethyl fluoride Conversion of staggered conformation to eclipsed

Enzyme conformation energy

Ethane conformational energy

Experimental reference data conformational energies

Fluorescence energy transfer enzyme conformation, changes

Force fields conformational energy

Free energy change conformation

Free energy conformation rotational barriers

Free energy conformational

Free energy difference, conformational

Free energy surface conformational

Free energy, conformational modeling

Global minimum energy conformation

Global minimum energy conformer

Glycine energy conformers

Helical conformation conformational energy calculations

Helmholtz free energy conformal solutions

Hexane Conformational energies

High-energy conformation

Ligand conformational energy

Local minimum energy conformations

Low energy conformations determining

Low-energy conformation

Low-energy conformers

Lowest energy conformation

Minimum energy conformation

Minimum energy conformations molecular mechanics calculation

Minimum-energy conditions chain conformation

Molecular conformation conformational energies

Molecular conformer energies

Molecular flexibility, conformational energy

Molecular modelling conformational analysis energy

Multiple minima problem conformational energy

Oxirane ring conformational energy

Pentane, lowest energy conformation

Peptides conformational energy

Poly conformational energy

Poly conformational energy calculations

Poly lowest energy conformation

Potential energy conformations of butane

Potential energy conformations of cyclohexane

Potential energy conformations of ethane

Potential energy surface conformational stability

Protein-inhibitor complexes, conformational energies

Relative energies of conformers

Reproducibility of Conformational Energies

Standard high-energy conformations

Strain as a component of conformational energy

Syndiotactic polypropylene conformational energy minima

Torsional strain as a component of conformational energy

Trans conformation, potential energy surfaces

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