Matches in SemOpenAlex for { <https://semopenalex.org/work/W2996444751> ?p ?o ?g. }
- W2996444751 endingPage "586" @default.
- W2996444751 startingPage "573" @default.
- W2996444751 abstract "The impact of harmonic restraints on protein heavy atoms and ligand atoms on end‐point free energy calculations is systematically characterized for 54 protein–ligand complexes. We observe that stronger restraints reduce the equilibration time and statistical inefficiency, suppress conformational sampling, influence correlation with experiment, and monotonically decrease the estimated loss of entropy upon binding, leading to stronger estimated binding free energies in most systems. A statistical estimator that reweights for the biasing potential and includes data prior to the estimated equilibration time has the highest correlation with experiment. A spring constant of 20 cal mol −1 Å −2 maintains a near‐native energy landscape and suppresses artifactual energy minima while minimally limiting thermal fluctuations about the crystal structure. © 2019 Wiley Periodicals, Inc." @default.
- W2996444751 created "2019-12-26" @default.
- W2996444751 creator A5045836144 @default.
- W2996444751 creator A5074501688 @default.
- W2996444751 creator A5087396555 @default.
- W2996444751 date "2019-12-10" @default.
- W2996444751 modified "2023-09-27" @default.
- W2996444751 title "On Restraints in End‐Point Protein–Ligand Binding Free Energy Calculations" @default.
- W2996444751 cites W1549357029 @default.
- W2996444751 cites W1625910593 @default.
- W2996444751 cites W1915095762 @default.
- W2996444751 cites W1965053943 @default.
- W2996444751 cites W1965762256 @default.
- W2996444751 cites W1984157110 @default.
- W2996444751 cites W1984738107 @default.
- W2996444751 cites W1985514943 @default.
- W2996444751 cites W1994753033 @default.
- W2996444751 cites W1995152253 @default.
- W2996444751 cites W1998257485 @default.
- W2996444751 cites W2001368885 @default.
- W2996444751 cites W2001687061 @default.
- W2996444751 cites W2004676220 @default.
- W2996444751 cites W2014433873 @default.
- W2996444751 cites W2017829285 @default.
- W2996444751 cites W2021019774 @default.
- W2996444751 cites W2024762727 @default.
- W2996444751 cites W2025820706 @default.
- W2996444751 cites W2026835398 @default.
- W2996444751 cites W2029667189 @default.
- W2996444751 cites W2032592607 @default.
- W2996444751 cites W2035672721 @default.
- W2996444751 cites W2037535298 @default.
- W2996444751 cites W2037652551 @default.
- W2996444751 cites W2039353947 @default.
- W2996444751 cites W2041535798 @default.
- W2996444751 cites W2043701535 @default.
- W2996444751 cites W2043968702 @default.
- W2996444751 cites W2045038070 @default.
- W2996444751 cites W2047399603 @default.
- W2996444751 cites W2048524630 @default.
- W2996444751 cites W2050774715 @default.
- W2996444751 cites W2054788798 @default.
- W2996444751 cites W2059832777 @default.
- W2996444751 cites W2070674613 @default.
- W2996444751 cites W2072256473 @default.
- W2996444751 cites W2072604508 @default.
- W2996444751 cites W2072683434 @default.
- W2996444751 cites W2077096083 @default.
- W2996444751 cites W2088604903 @default.
- W2996444751 cites W2093290514 @default.
- W2996444751 cites W2093327248 @default.
- W2996444751 cites W2095719702 @default.
- W2996444751 cites W2100251789 @default.
- W2996444751 cites W2101017457 @default.
- W2996444751 cites W2102597941 @default.
- W2996444751 cites W2103034037 @default.
- W2996444751 cites W2103325328 @default.
- W2996444751 cites W2106806466 @default.
- W2996444751 cites W2114227821 @default.
- W2996444751 cites W2120273997 @default.
- W2996444751 cites W2123681603 @default.
- W2996444751 cites W2129213941 @default.
- W2996444751 cites W2133620840 @default.
- W2996444751 cites W2138434873 @default.
- W2996444751 cites W2140841928 @default.
- W2996444751 cites W2142868265 @default.
- W2996444751 cites W2147988069 @default.
- W2996444751 cites W2147993766 @default.
- W2996444751 cites W2154670681 @default.
- W2996444751 cites W2164270482 @default.
- W2996444751 cites W2165835468 @default.
- W2996444751 cites W2221713243 @default.
- W2996444751 cites W2234473095 @default.
- W2996444751 cites W2325034207 @default.
- W2996444751 cites W2327533467 @default.
- W2996444751 cites W2327581403 @default.
- W2996444751 cites W2328082688 @default.
- W2996444751 cites W2330799739 @default.
- W2996444751 cites W2554477349 @default.
- W2996444751 cites W2560915683 @default.
- W2996444751 cites W2566391875 @default.
- W2996444751 cites W2605497580 @default.
- W2996444751 cites W2755232305 @default.
- W2996444751 cites W2761032159 @default.
- W2996444751 cites W2893162594 @default.
- W2996444751 cites W2895630903 @default.
- W2996444751 cites W2897679964 @default.
- W2996444751 cites W2920137952 @default.
- W2996444751 cites W2937814148 @default.
- W2996444751 cites W2949223833 @default.
- W2996444751 cites W2950669909 @default.
- W2996444751 cites W659410485 @default.
- W2996444751 doi "https://doi.org/10.1002/jcc.26119" @default.
- W2996444751 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7311925" @default.
- W2996444751 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31821590" @default.
- W2996444751 hasPublicationYear "2019" @default.
- W2996444751 type Work @default.
- W2996444751 sameAs 2996444751 @default.