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- 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 wikiPageRevisionID "601836728".
- Implicit_solvation hasPhotoCollection Implicit_solvation.
- Implicit_solvation subject Category:Computational_chemistry.
- Implicit_solvation subject Category:Molecular_dynamics.
- Implicit_solvation subject Category:Molecular_modelling.
- Implicit_solvation subject Category:Protein_structure.
- Implicit_solvation comment "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.".
- Implicit_solvation label "Implicit solvation".
- Implicit_solvation label "暗溶媒".
- Implicit_solvation sameAs 暗溶媒.
- Implicit_solvation sameAs m.0262_1n.
- Implicit_solvation sameAs Q6007318.
- Implicit_solvation sameAs Q6007318.
- Implicit_solvation wasDerivedFrom Implicit_solvation?oldid=601836728.
- Implicit_solvation isPrimaryTopicOf Implicit_solvation.