Solvent model

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Implicit models

Dielectric constant Polarizability Force field Quantum chemistry Hartree-Fock

12 related topics

Explicit models

Molecular mechanics Monte Carlo Molecular dynamics Time evolution Potential energy surface

8 related topics

Hybrid models

QM/MM Water model Radial distribution function Ornstein-Zernike equation COSMO-RS

6 related topics

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Quantitative structure–activity relationships Deep learning

2 related topics

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Overview

Computational chemistry

Implicit models

Dielectric constant
Polarizability
Force field Force field (chemistry)
Quantum chemistry
Hartree-Fock
Density functional theory
Hamiltonian Hamiltonian (quantum mechanics)
Polarizable continuum model
Poisson-Boltzmann equation
Poisson's equation
Generalized Born
COSMO solvation model

Explicit models

Hybrid models

Applications to QSAR and QSPR

Quantitative structure–activity relationships Quantitative structure–activity relationship
Deep learning

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Map overview Semantic statistics

Nodes35

Edges34

Triples38

Avg. degree1.94

Density0.057143

Components1

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Solvent model

Top relations

related to Explicit models · 17

Solvent model → Buckingham, Commonly, Explicit, In, Lennard-Jones, MC, MD, MM, Models, Molecular, Monte Carlo, Parametrization, Prior, SPC, These, This, TIPXP

related to Implicit models · 16

Solvent model → Continuum, DFT, Generally, Hamiltonian, Hartree-Fock, HF, If, Implicit, In, No, Note, Post-HF, See, The, These, This

is a · 1

Solvent model → computational method that accounts for the behavior of solvated condensed phases

Important terminology Word statistics

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Important terminology

solvent models implicit explicit model molecules methods solute one rism generally often used equation continuum charge system energy function water

Entity relationships Subject–Predicate–Object triples

Subject	Predicate	Object	Confidence	Src
Solvent model	is a	computational method that accounts for the behavior of solvated condensed phases	0.90	text
TIPXP	instance of	Models	0.80	text
the bond length or angles.Advancements around 2010 onwards in explicit solvent modelling see the use of a new generation of polarizable force fields	instance of	These models are commonly geometrically constrained with aspects of the geometry fixed	0.80	text
which are currently being created	instance of	These models are commonly geometrically constrained with aspects of the geometry fixed	0.80	text
solubility prediction	instance of	It is currently debated whether if more accurate experimental data was used to train these models whether the prediction from such models would be more accurate.More recently th…	0.80	text
Solvent model	related to Explicit models	Explicit	0.60	section
Solvent model	related to Explicit models	This	0.60	section
Solvent model	related to Explicit models	These	0.60	section
Solvent model	related to Explicit models	MM	0.60	section
Solvent model	related to Explicit models	MD	0.60	section
Solvent model	related to Explicit models	Monte Carlo	0.60	section
Solvent model	related to Explicit models	MC	0.60	section

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Implicit models

Explicit models

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Overview

Implicit models

Explicit models

Hybrid models

Applications to QSAR and QSPR

Advanced semantic analysis

Map overview Semantic statistics

Solvent model

How this topic connects Entity context

Solvent model

Top relations

Important terminology Word statistics

Important terminology

Entity relationships Subject–Predicate–Object triples

Related concept clusters Concept neighborhoods

Connections between topic areas Semantic bridges