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Implicit solvation
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Geliefert zwischen Mo., 17.11.2025 und Di., 18.11.2025
Details
Implicit 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
Weitere Informationen
- Allgemeine Informationen
- GTIN 09786130233174
- Editor Frederic P. Miller, Agnes F. Vandome, John McBrewster
- Sprache Englisch
- Genre Chemie
- Größe H220mm x B150mm x T4mm
- Jahr 2009
- EAN 9786130233174
- Format Fachbuch
- ISBN 978-613-0-23317-4
- Titel Implicit solvation
- Untertitel Poisson-Boltzmann equation, Molecular dynamics, Molecular mechanics, Water model, Force field (chemistry), Force field implementation, Poisson's equation, Accessible surface area
- Gewicht 118g
- Herausgeber Alphascript Publishing
- Anzahl Seiten 68
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