FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3092977897> ?p ?o ?g. }

• W3092977897 endingPage "123" @default.
• W3092977897 startingPage "117" @default.
• W3092977897 abstract "Abstract The umbrella sampling (US) approach has been demonstrated to be a very efficient method for estimating the ligand‐binding affinity. However, most of the calculated values overestimate experimental ones that are probably caused by the inaccurate representation of the interaction between the ligand and the surrounding molecules. The issue can be resolved via the implementation aspects of λ ‐alteration simulation into the US approach, which we call the λ ‐dependent umbrella sampling ( λ US) scheme. In particular, the electrostatic and van der Waals interactions were simultaneously changed by using the coupling parameter λ during λ US simulations. The mean value of obtained results, kcal mol −1 , is in good fitting to the mean value of respective experiments, ∆G EXP = − 11.26 ± 0.89 kcal mol −1 . Moreover, the correlation between the proposed approach and experiment is quite good with a value of . The λ US scheme significantly enhances the calculated accuracy since the RMSE of the proposed scheme is smaller than traditional US simulations, kcal mol −1 versus kcal mol −1 . Furthermore, the precision is increased since the computed error via λ US approach, kcal mol −1 , was smaller than those of the US simulation, kcal mol −1 . Overall, the proposed approach perhaps provides an efficient way to accurately and precisely estimate the ligand‐binding free energy." @default.
• W3092977897 created "2020-10-22" @default.
• W3092977897 creator A5077500815 @default.
• W3092977897 date "2020-10-19" @default.
• W3092977897 modified "2023-09-26" @default.
• W3092977897 title "Estimating the <scp>ligand‐binding</scp> affinity via <scp>λ‐dependent</scp> umbrella sampling simulations" @default.
• W3092977897 cites W1031578623 @default.
• W3092977897 cites W1497860846 @default.
• W3092977897 cites W1573009101 @default.
• W3092977897 cites W1625910593 @default.
• W3092977897 cites W1775820878 @default.
• W3092977897 cites W1883224873 @default.
• W3092977897 cites W1964758803 @default.
• W3092977897 cites W1970973025 @default.
• W3092977897 cites W1975580333 @default.
• W3092977897 cites W1976161355 @default.
• W3092977897 cites W1976451754 @default.
• W3092977897 cites W1976499671 @default.
• W3092977897 cites W1988940766 @default.
• W3092977897 cites W1995152253 @default.
• W3092977897 cites W2012691421 @default.
• W3092977897 cites W2013132270 @default.
• W3092977897 cites W2035672721 @default.
• W3092977897 cites W2040008731 @default.
• W3092977897 cites W2043812489 @default.
• W3092977897 cites W2045683699 @default.
• W3092977897 cites W2051039246 @default.
• W3092977897 cites W2061664301 @default.
• W3092977897 cites W2067174909 @default.
• W3092977897 cites W2073623394 @default.
• W3092977897 cites W2074631079 @default.
• W3092977897 cites W2085231456 @default.
• W3092977897 cites W2101363734 @default.
• W3092977897 cites W2105668062 @default.
• W3092977897 cites W2117897510 @default.
• W3092977897 cites W2123180014 @default.
• W3092977897 cites W2141273392 @default.
• W3092977897 cites W2149196013 @default.
• W3092977897 cites W2149647311 @default.
• W3092977897 cites W2149801992 @default.
• W3092977897 cites W2152147380 @default.
• W3092977897 cites W2158650635 @default.
• W3092977897 cites W2170773610 @default.
• W3092977897 cites W2299542570 @default.
• W3092977897 cites W2335804930 @default.
• W3092977897 cites W2336040088 @default.
• W3092977897 cites W2401605849 @default.
• W3092977897 cites W2404459885 @default.
• W3092977897 cites W2461470610 @default.
• W3092977897 cites W2470899874 @default.
• W3092977897 cites W2527992957 @default.
• W3092977897 cites W2549286116 @default.
• W3092977897 cites W2554099577 @default.
• W3092977897 cites W2589395295 @default.
• W3092977897 cites W2596186951 @default.
• W3092977897 cites W2611597173 @default.
• W3092977897 cites W2728273554 @default.
• W3092977897 cites W2750236913 @default.
• W3092977897 cites W2770320302 @default.
• W3092977897 cites W2793087014 @default.
• W3092977897 cites W2797232968 @default.
• W3092977897 cites W2884470781 @default.
• W3092977897 cites W2894110362 @default.
• W3092977897 cites W2913931455 @default.
• W3092977897 cites W2917375267 @default.
• W3092977897 cites W2933868838 @default.
• W3092977897 cites W2942161742 @default.
• W3092977897 cites W2945669428 @default.
• W3092977897 cites W2952635193 @default.
• W3092977897 cites W2970683683 @default.
• W3092977897 cites W2980122061 @default.
• W3092977897 cites W2990010612 @default.
• W3092977897 cites W2995214848 @default.
• W3092977897 cites W2997160604 @default.
• W3092977897 cites W3103799425 @default.
• W3092977897 doi "https://doi.org/10.1002/jcc.26439" @default.
• W3092977897 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33078419" @default.
• W3092977897 hasPublicationYear "2020" @default.
• W3092977897 type Work @default.
• W3092977897 sameAs 3092977897 @default.
• W3092977897 citedByCount "13" @default.
• W3092977897 countsByYear W30929778972021 @default.
• W3092977897 countsByYear W30929778972022 @default.
• W3092977897 countsByYear W30929778972023 @default.
• W3092977897 crossrefType "journal-article" @default.
• W3092977897 hasAuthorship W3092977897A5077500815 @default.
• W3092977897 hasConcept C105795698 @default.
• W3092977897 hasConcept C116569031 @default.
• W3092977897 hasConcept C120665830 @default.
• W3092977897 hasConcept C121332964 @default.
• W3092977897 hasConcept C121864883 @default.
• W3092977897 hasConcept C126061179 @default.
• W3092977897 hasConcept C140779682 @default.
• W3092977897 hasConcept C147597530 @default.
• W3092977897 hasConcept C170493617 @default.
• W3092977897 hasConcept C17744445 @default.
• W3092977897 hasConcept C185592680 @default.
• W3092977897 hasConcept C199539241 @default.

• next