Matches in SemOpenAlex for { <https://semopenalex.org/work/W1034882992> ?p ?o ?g. }
- W1034882992 endingPage "209" @default.
- W1034882992 startingPage "173" @default.
- W1034882992 abstract "Molecular dynamics simulations enable access to free energy differences governing the driving force underlying all biological processes. In the current chapter we describe alchemical methods allowing the calculation of relative free energy differences. We concentrate on the binding free energies that can be obtained using non-equilibrium approaches based on the Crooks Fluctuation Theorem. Together with the theoretical background, the chapter covers practical aspects of hybrid topology generation, simulation setup, and free energy estimation. An important aspect of the validation of a simulation setup is illustrated by means of calculating free energy differences along a full thermodynamic cycle. We provide a number of examples, including protein-ligand and protein-protein binding as well as ligand solvation free energy calculations." @default.
- W1034882992 created "2016-06-24" @default.
- W1034882992 creator A5005333819 @default.
- W1034882992 creator A5026221355 @default.
- W1034882992 creator A5044839728 @default.
- W1034882992 creator A5066607327 @default.
- W1034882992 creator A5083275744 @default.
- W1034882992 date "2014-09-03" @default.
- W1034882992 modified "2023-10-14" @default.
- W1034882992 title "Calculation of Binding Free Energies" @default.
- W1034882992 cites W1482044830 @default.
- W1034882992 cites W1596574470 @default.
- W1034882992 cites W1625910593 @default.
- W1034882992 cites W185137928 @default.
- W1034882992 cites W1963697504 @default.
- W1034882992 cites W1965762256 @default.
- W1034882992 cites W1966078827 @default.
- W1034882992 cites W1970690135 @default.
- W1034882992 cites W1970973025 @default.
- W1034882992 cites W1971504015 @default.
- W1034882992 cites W1976161355 @default.
- W1034882992 cites W1978193721 @default.
- W1034882992 cites W1978393297 @default.
- W1034882992 cites W1980618423 @default.
- W1034882992 cites W1981482898 @default.
- W1034882992 cites W1982582136 @default.
- W1034882992 cites W1983312705 @default.
- W1034882992 cites W1983450159 @default.
- W1034882992 cites W1988287340 @default.
- W1034882992 cites W1989195611 @default.
- W1034882992 cites W1989699593 @default.
- W1034882992 cites W1989868941 @default.
- W1034882992 cites W1993177346 @default.
- W1034882992 cites W1997250922 @default.
- W1034882992 cites W1997509365 @default.
- W1034882992 cites W1997772366 @default.
- W1034882992 cites W1999118725 @default.
- W1034882992 cites W2006228399 @default.
- W1034882992 cites W2015688756 @default.
- W1034882992 cites W2021820673 @default.
- W1034882992 cites W2022006134 @default.
- W1034882992 cites W2024762727 @default.
- W1034882992 cites W2025210012 @default.
- W1034882992 cites W2037788435 @default.
- W1034882992 cites W2041293484 @default.
- W1034882992 cites W2041560550 @default.
- W1034882992 cites W2047631698 @default.
- W1034882992 cites W2048902575 @default.
- W1034882992 cites W2050617474 @default.
- W1034882992 cites W2060433756 @default.
- W1034882992 cites W2064175555 @default.
- W1034882992 cites W2064414576 @default.
- W1034882992 cites W2068253509 @default.
- W1034882992 cites W2072683434 @default.
- W1034882992 cites W2077954341 @default.
- W1034882992 cites W2077983265 @default.
- W1034882992 cites W2083624153 @default.
- W1034882992 cites W2098044543 @default.
- W1034882992 cites W2106444345 @default.
- W1034882992 cites W2107029002 @default.
- W1034882992 cites W2112154906 @default.
- W1034882992 cites W2114621223 @default.
- W1034882992 cites W2123893469 @default.
- W1034882992 cites W2125581050 @default.
- W1034882992 cites W2128796937 @default.
- W1034882992 cites W2140151763 @default.
- W1034882992 cites W2144288821 @default.
- W1034882992 cites W2147993766 @default.
- W1034882992 cites W2149801992 @default.
- W1034882992 cites W2151020862 @default.
- W1034882992 cites W2155554859 @default.
- W1034882992 cites W2164816598 @default.
- W1034882992 cites W2171333393 @default.
- W1034882992 cites W2172216479 @default.
- W1034882992 cites W4255375128 @default.
- W1034882992 doi "https://doi.org/10.1007/978-1-4939-1465-4_9" @default.
- W1034882992 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25330964" @default.
- W1034882992 hasPublicationYear "2014" @default.
- W1034882992 type Work @default.
- W1034882992 sameAs 1034882992 @default.
- W1034882992 citedByCount "83" @default.
- W1034882992 countsByYear W10348829922012 @default.
- W1034882992 countsByYear W10348829922015 @default.
- W1034882992 countsByYear W10348829922017 @default.
- W1034882992 countsByYear W10348829922018 @default.
- W1034882992 countsByYear W10348829922019 @default.
- W1034882992 countsByYear W10348829922020 @default.
- W1034882992 countsByYear W10348829922021 @default.
- W1034882992 countsByYear W10348829922022 @default.
- W1034882992 countsByYear W10348829922023 @default.
- W1034882992 crossrefType "book-chapter" @default.
- W1034882992 hasAuthorship W1034882992A5005333819 @default.
- W1034882992 hasAuthorship W1034882992A5026221355 @default.
- W1034882992 hasAuthorship W1034882992A5044839728 @default.
- W1034882992 hasAuthorship W1034882992A5066607327 @default.
- W1034882992 hasAuthorship W1034882992A5083275744 @default.
- W1034882992 hasBestOaLocation W10348829922 @default.
- W1034882992 hasConcept C119599485 @default.