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Solvate models

Cramer C J and Truhlar D G 1996 Continuum solvation models Solvent Effects and Ohemical Reactivity ed O Tapia and J Bertran (Dordrecht Kluwer) pp 1-80... [Pg.864]

The GB equation is suitable for the description of solvent effects in molecular mechanics and dynamics [16], as well as in quantum mechanical calculations (17,18]. An excellent review of implicit solvation models, with more than 900 references, is given by Cramer and Truhlar [19]. [Pg.365]

Tiic Langevin dipole method of Warshel and Levitt [Warshel and Levitt 1976] i.itermediate between a continuum and an explicit solvation model. A three-dimension... [Pg.617]

Some particularly simple solvation models include all contributions to the solvation fre energy (including the electrostatic contribution) in an equation of the following form ... [Pg.625]

Cramer C J and Truhlar D G 1995. Continuum Solvation Models Classical and Quantum Mechanical Implementations. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 6. New York, VCH Publishers, pp. 1-72. [Pg.648]

Cramer C j and D G Truhlar 1992. AM1-SM2 and PM3-SM3 Parametrized SCF Solvation Models for Free Energies in Aqueous Solution. Journal of Computer-Aided Molecular Design 6 629-666. [Pg.650]

It is sometimes desirable to include the effect of the rest of the system, outside of the QM and MM regions. One way to do this is using periodic boundary conditions, as is done in liquid-state simulations. Some researchers have defined a potential that is intended to reproduce the effect of the bulk solvent. This solvent potential may be defined just for this type of calculation, or it may be a continuum solvation model as described in the next chapter. For solids, a set of point charges, called a Madelung potential, is often used. [Pg.200]

This method has been applied to derive a multitude of paths for the coil-to-helix transition in polyalanine using a continuum solvation model [36]. [Pg.213]

J Vila, RE Williams, M Vasquez, HA Scheraga. Empirical solvation models can be used to... [Pg.310]

Chapter 10, Modeling Sy.stems in Solution, discusses how to model systems in solution. It describes available solvation models and the sorts of systems and properties which maybe studied with them. [Pg.317]

SIMULATIONS, TIME-DEPENDENT METHODS AND SOLVATION MODELS... [Pg.374]

The spectra of the initial saturated solution, with a F Nb of approximately 6, are of particular interest because of the presence of a weak band at about 900-930 cm 1. This band can be attributed to NbO bonds in oxyfluoride complexes. Even small additions of HF lead to the disappearance of the above effect. This can be explained based on a complex solvatation model. In solutions with a F Nb ratio of about 6, hexafluoroniobate complex, NbF6, initiates the formation of HF that interacts with complex ions as a solvate. This process is called autosolvatation and is represented by two interactions. The first is a hydrolysis process that leads to the formation of HF ... [Pg.128]

Jaramillo A, Wodak SJ. Computational protein design is a challenge for implicit solvation models. Biophys J 2005 88 156-71. [Pg.351]


See other pages where Solvate models is mentioned: [Pg.183]    [Pg.365]    [Pg.625]    [Pg.626]    [Pg.335]    [Pg.345]    [Pg.53]    [Pg.142]    [Pg.433]    [Pg.372]    [Pg.372]    [Pg.392]    [Pg.392]    [Pg.393]    [Pg.395]    [Pg.397]    [Pg.71]    [Pg.218]    [Pg.190]    [Pg.191]   
See also in sourсe #XX -- [ Pg.125 , Pg.127 ]




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A Simple Model of Ionic Solvation — The Born Equation

Approaches Based on Continuum Solvation Models

Aqueous Solvation Modeling

Born model of solvation

Charging free energy continuum solvation models

Computational Modeling of Solvation

Conductor-like Screening Model for solvation

Continuum Solvation Models in Chemical Physics: From Theory to Applications Edited by B. Mennucci and R. Cammi

Continuum Solvation Models in Chemical Physics: From Theory to Applications Edited by B. Mennucci and R. Cammi 2007 John Wiley Sons, Ltd, ISBN

Continuum solvation models

Continuum solvent models solvation free energies

Dielectric Continuum Solvation Models

Dielectric models, electrostatic solvation free

Dielectric models, electrostatic solvation free energies

Dielectric solvation - Born - models

Differential Geometry-Based Solvation and Electrolyte Transport Models for Biomolecular Modeling A Review

Force Fields, Models and Solvation Approaches

Fully solvated model

Generalized Born solvation model

Group contribution solvation model

Heterogeneous solvation model

Hybrid Solvation Models

Hydrogen bonding solvation models

Hydronium ions proton solvation models

Incorporating Polar Solvation with a Poisson---Boltzmann Model

Ionic solvation continuum solvent models

Ionic solvation models

Kirkwood model, solvation

Lattice model solvation

Linear solvation energy relationship model

Mixtures of solvents. Understanding the preferential solvation model

Modeling solvation

Modeling solvation

Modeling studies electrostatic solvation free energies

Models discrete solvation

Models for solvation

Models of solvation

Molecular dynamics simulations implicit solvation model

Molecular mechanical solvation model biomolecules

Nonequilibrium solvation models

Nonpolar Solvation Model

Numerical simulations of solvation in simple polar solvents The simulation model

Onsager model, solvation

PCM solvation model

Polarizable Continuum Model solvation

Polarizable continuum model solvation dynamics

Polarizable continuum solvation models PCMs)

Prediction techniques solvation energy models

Quantum chemical calculation continuum solvation models

Quantum chemical calculations solvation models

Quantum mechanical solvation models

Reaction Field Models of Solvation

Retention solvation parameter model

SMx family of solvation models

SMx solvation models

Self-consistent field solvation model

Semiempirical solvation model parameterization

Separable equilibrium solvation model

Simulations, Time-dependent Methods and Solvation Models

Solvated electron models

Solvation Models

Solvation Models

Solvation Models Theory and Applicability

Solvation SCRF model

Solvation and electrostatic model

Solvation commonly used models

Solvation computational modeling

Solvation effects molecular modeling

Solvation energy models

Solvation energy models computational studies

Solvation energy models structure prediction

Solvation energy, Born model

Solvation explicit modeling

Solvation explicit solvent models

Solvation explicit/implicit hybrid models

Solvation model COSMO

Solvation models Poisson-Boltzmann methods

Solvation models calculation comparison

Solvation models explicit

Solvation models for molecular properties

Solvation models implicit

Solvation models reaction field

Solvation models simulation techniques

Solvation of hard rods in the primitive model for water

Solvation parameter model

Solvation parameter model solute descriptors

Solvation parameter model stationary phases

Solvation parameter model system constants

Solvation shell, models

Solvation studies polarized continuum model

Solvation, physical organic models

Solvation, the Onsager model

Solvation/solvents continuum models

Solvation/solvents simple models

Solvents solvation parameter model

Strengths and Weaknesses of Continuum Solvation Models

The Solvation Parameter Model

Theoretical Models of the Solvated Electron

Thermodynamics of Electron Trapping and Solvation in the Quasi-ballistic Model

Very Simple Solvation Models

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