Matches in DBpedia 2015-10 for { <http://dbpedia.org/resource/Implicit_solvation> ?p ?o }
- Implicit_solvation abstract "Implicit solvation (sometimes known as continuum solvation) is a method of representing 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 structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes. The implicit solvation model is justified in liquids, where the potential of mean force can be applied to approximate the averaged behavior of many highly dynamic solvent molecules. However, the interiors of biological membranes or proteins can also be considered as media with specific solvation or dielectric properties. These media are continuous but not necessarily uniform, since their properties can be described by different analytical functions, such as “polarity profiles” of lipid bilayers. There are two basic types of implicit solvent methods: models based on accessible surface areas (ASA) that were historically the first, and more recent continuum electrostatics models, although various modifications and combinations of the different methods are possible. The accessible surface area (ASA) method is based on experimental linear relations between Gibbs free energy of transfer and the surface area of a solute molecule. This method operates directly with free energy of solvation, unlike molecular mechanics or electrostatic methods that include only the enthalpic component of free energy. The continuum representation of solvent also significantly improves the computational speed and reduces errors in statistical averaging that arise from incomplete sampling of solvent conformations, so that the energy landscapes obtained with implicit and explicit solvent are different. Although the implicit solvent model is useful for simulations of biomolecules, this is an approximate method with certain limitations and problems related to parameterization and treatment of ionization effects.".
- Implicit_solvation wikiPageID "7479239".
- Implicit_solvation wikiPageLength "34478".
- Implicit_solvation wikiPageOutDegree "116".
- Implicit_solvation wikiPageRevisionID "680325043".
- Implicit_solvation wikiPageWikiLink 1-Octanol.
- Implicit_solvation wikiPageWikiLink 1-octanol.
- Implicit_solvation wikiPageWikiLink Accessible_surface_area.
- Implicit_solvation wikiPageWikiLink Aliphatic.
- Implicit_solvation wikiPageWikiLink Aliphatic_compound.
- Implicit_solvation wikiPageWikiLink Alkane.
- Implicit_solvation wikiPageWikiLink Alkanes.
- Implicit_solvation wikiPageWikiLink Alpha_helix.
- Implicit_solvation wikiPageWikiLink Amino_acid.
- Implicit_solvation wikiPageWikiLink Biological_membrane.
- Implicit_solvation wikiPageWikiLink Biomolecular_structure.
- Implicit_solvation wikiPageWikiLink Boltzmann_constant.
- Implicit_solvation wikiPageWikiLink CHARMM.
- Implicit_solvation wikiPageWikiLink COSMO_Solvation_Model.
- Implicit_solvation wikiPageWikiLink COSMO_solvation_model.
- Implicit_solvation wikiPageWikiLink Carbon.
- Implicit_solvation wikiPageWikiLink Category:Computational_chemistry.
- Implicit_solvation wikiPageWikiLink Category:Molecular_dynamics.
- Implicit_solvation wikiPageWikiLink Category:Molecular_modelling.
- Implicit_solvation wikiPageWikiLink Category:Protein_structure.
- Implicit_solvation wikiPageWikiLink Centimetre–gram–second_system_of_units.
- Implicit_solvation wikiPageWikiLink Cgs.
- Implicit_solvation wikiPageWikiLink Conformational_change.
- Implicit_solvation wikiPageWikiLink Cyclohexane.
- Implicit_solvation wikiPageWikiLink DNA.
- Implicit_solvation wikiPageWikiLink Dielectric.
- Implicit_solvation wikiPageWikiLink Dielectric_constant.
- Implicit_solvation wikiPageWikiLink Drug.
- Implicit_solvation wikiPageWikiLink Drugs.
- Implicit_solvation wikiPageWikiLink Electric_charge.
- Implicit_solvation wikiPageWikiLink Electrostatic.
- Implicit_solvation wikiPageWikiLink Electrostatic_charge.
- Implicit_solvation wikiPageWikiLink Electrostatics.
- Implicit_solvation wikiPageWikiLink Enthalpy.
- Implicit_solvation wikiPageWikiLink Enthalpy_of_fusion.
- Implicit_solvation wikiPageWikiLink Entropy.
- Implicit_solvation wikiPageWikiLink Ewald_summation.
- Implicit_solvation wikiPageWikiLink Fluid.
- Implicit_solvation wikiPageWikiLink Force_field_(chemistry).
- Implicit_solvation wikiPageWikiLink Force_field_implementation.
- Implicit_solvation wikiPageWikiLink Gibbs_free_energy.
- Implicit_solvation wikiPageWikiLink Globular_protein.
- Implicit_solvation wikiPageWikiLink Hamiltonian_mechanics.
- Implicit_solvation wikiPageWikiLink Heat_of_fusion.
- Implicit_solvation wikiPageWikiLink Henderson-Hasselbalch_equation.
- Implicit_solvation wikiPageWikiLink Henderson–Hasselbalch_equation.
- Implicit_solvation wikiPageWikiLink Hydrogen_bond.
- Implicit_solvation wikiPageWikiLink Hydrophobic_core.
- Implicit_solvation wikiPageWikiLink Hydrophobic_effect.
- Implicit_solvation wikiPageWikiLink Integral_membrane_protein.
- Implicit_solvation wikiPageWikiLink Ion.
- Implicit_solvation wikiPageWikiLink Ionization.
- Implicit_solvation wikiPageWikiLink Ions.
- Implicit_solvation wikiPageWikiLink Langevin_dynamics.
- Implicit_solvation wikiPageWikiLink Least_squares.
- Implicit_solvation wikiPageWikiLink Ligand.
- Implicit_solvation wikiPageWikiLink Ligand_(biochemistry).
- Implicit_solvation wikiPageWikiLink Ligand_binding.
- Implicit_solvation wikiPageWikiLink Linearization.
- Implicit_solvation wikiPageWikiLink Lipid_bilayer.
- Implicit_solvation wikiPageWikiLink Liquid.
- Implicit_solvation wikiPageWikiLink List_of_software_for_molecular_mechanics_modeling.
- Implicit_solvation wikiPageWikiLink MKS_system_of_units.
- Implicit_solvation wikiPageWikiLink Max_Born.
- Implicit_solvation wikiPageWikiLink Molecular_dynamics.
- Implicit_solvation wikiPageWikiLink Molecular_mechanics.
- Implicit_solvation wikiPageWikiLink Native_state.
- Implicit_solvation wikiPageWikiLink Nitrogen.
- Implicit_solvation wikiPageWikiLink Organic_compound.
- Implicit_solvation wikiPageWikiLink Oxygen.
- Implicit_solvation wikiPageWikiLink PH.
- Implicit_solvation wikiPageWikiLink Partition_coefficient.
- Implicit_solvation wikiPageWikiLink Permittivity_of_free_space.
- Implicit_solvation wikiPageWikiLink Phase_space.
- Implicit_solvation wikiPageWikiLink Poisson-Boltzmann_equation.
- Implicit_solvation wikiPageWikiLink Poissons_equation.
- Implicit_solvation wikiPageWikiLink Poisson–Boltzmann_equation.
- Implicit_solvation wikiPageWikiLink Polarizable_continuum_model.
- Implicit_solvation wikiPageWikiLink Polysaccharide.
- Implicit_solvation wikiPageWikiLink Potential_of_mean_force.
- Implicit_solvation wikiPageWikiLink Protein.
- Implicit_solvation wikiPageWikiLink Protein_engineering.
- Implicit_solvation wikiPageWikiLink Protein_folding.
- Implicit_solvation wikiPageWikiLink Proteins.
- Implicit_solvation wikiPageWikiLink Proxy_(statistics).
- Implicit_solvation wikiPageWikiLink RNA.
- Implicit_solvation wikiPageWikiLink Relative_permittivity.
- Implicit_solvation wikiPageWikiLink Salt_bridge_(protein).
- Implicit_solvation wikiPageWikiLink Salt_bridge_(protein_and_supramolecular).
- Implicit_solvation wikiPageWikiLink Solid.
- Implicit_solvation wikiPageWikiLink Solution.
- Implicit_solvation wikiPageWikiLink Solvation.
- Implicit_solvation wikiPageWikiLink Solvation_shell.
- Implicit_solvation wikiPageWikiLink Solvent.
- Implicit_solvation wikiPageWikiLink Solvent_models.