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Implicit solvation

Implicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual "explicit" solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in…

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Overview

Accessible surface area-based method

Poisson-Boltzmann

Generalized Born model

Ad hoc fast solvation models

Hybrid implicit-explicit solvation models

Effects unaccounted for

Problems and limitations

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Map overview Semantic statistics

Implicit solvation

Nodes85
Edges84
Triples49
Avg. degree1.98
Density0.023529
Components1

How this topic connects Entity context

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Implicit solvation

Top relations

has effect · 17
Implicit solvation → Arg, Asp, Born, Charged, GB, GBSA, Glu, H-bonds, Henderson-Hasselbalch, However, In, Ionization, Lys, More, PB, The, Thus
has application · 9
Implicit solvation → ASA-based, It, On, Parameters, Strictly, The, This, Unfortunately, Waals
related to The hydrophobic effect · 9
Implicit solvation → GB, Implicit, Models, Most, Note, PB, SASA, The, This
related to Importance of extensive testing · 3
Implicit solvation → More, They, This
related to Problems and limitations · 3
Implicit solvation → All, However, Several

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Important terminology

solvation solvent energy implicit model models electrostatic method different surface free solute born hydrophobic proteins accessible molecules parameters equation however

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
PBinstance ofwhile the hydrophobic effect is mostly entropic in nature at physiological temperatures and occurs on the side of the solvent.ViscosityImplicit solvent models0.80text
GBinstance ofwhile the hydrophobic effect is mostly entropic in nature at physiological temperatures and occurs on the side of the solvent.ViscosityImplicit solvent models0.80text
and SASA lack the viscosity that water molecules impart by randomly collidinginstance ofwhile the hydrophobic effect is mostly entropic in nature at physiological temperatures and occurs on the side of the solvent.ViscosityImplicit solvent models0.80text
impeding the motion of solutes through their van der Waals repulsioninstance ofwhile the hydrophobic effect is mostly entropic in nature at physiological temperatures and occurs on the side of the solvent.ViscosityImplicit solvent models0.80text
PBinstance ofViscosityImplicit solvent models0.80text
GBinstance ofViscosityImplicit solvent models0.80text
and SASA lack the viscosity that water molecules impart by randomly collidinginstance ofViscosityImplicit solvent models0.80text
impeding the motion of solutes through their van der Waals repulsioninstance ofViscosityImplicit solvent models0.80text
Implicit solvationhas applicationStrictly0.60section
Implicit solvationhas applicationASA-based0.60section
Implicit solvationhas applicationIt0.60section
Implicit solvationhas applicationWaals0.60section

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