Matches in SemOpenAlex for { <https://semopenalex.org/work/W2074225530> ?p ?o ?g. }
- W2074225530 endingPage "1412" @default.
- W2074225530 startingPage "1401" @default.
- W2074225530 abstract "A constant pH replica exchange molecular dynamics (REMD) method is proposed and implemented to improve coupled protonation and conformational state sampling. By mixing conformational sampling at constant pH (with discrete protonation states) with a temperature ladder, this method avoids conformational trapping. Our method was tested and applied to seven different biological systems. The constant pH REMD not only predicted pKa correctly for small, model compounds but also converged faster than constant pH molecular dynamics (MD). We further tested our constant pH REMD on a heptapeptide from ovomucoid third domain (OMTKY3). Although constant pH REMD and MD produced very close pKa values, the constant pH REMD showed its advantage in the efficiency of conformational and protonation state samplings." @default.
- W2074225530 created "2016-06-24" @default.
- W2074225530 creator A5048973716 @default.
- W2074225530 creator A5062781673 @default.
- W2074225530 date "2010-03-10" @default.
- W2074225530 modified "2023-10-14" @default.
- W2074225530 title "Constant pH Replica Exchange Molecular Dynamics in Biomolecules Using a Discrete Protonation Model" @default.
- W2074225530 cites W148926395 @default.
- W2074225530 cites W1666053278 @default.
- W2074225530 cites W1968899948 @default.
- W2074225530 cites W1969591990 @default.
- W2074225530 cites W1970063045 @default.
- W2074225530 cites W1975101930 @default.
- W2074225530 cites W1978690618 @default.
- W2074225530 cites W1981847825 @default.
- W2074225530 cites W1981916797 @default.
- W2074225530 cites W1983731524 @default.
- W2074225530 cites W1984604072 @default.
- W2074225530 cites W1984964811 @default.
- W2074225530 cites W1992066600 @default.
- W2074225530 cites W1992723501 @default.
- W2074225530 cites W1992899488 @default.
- W2074225530 cites W1995260626 @default.
- W2074225530 cites W1996269237 @default.
- W2074225530 cites W1996734800 @default.
- W2074225530 cites W1998486888 @default.
- W2074225530 cites W1998790385 @default.
- W2074225530 cites W1999306340 @default.
- W2074225530 cites W1999937480 @default.
- W2074225530 cites W2003516919 @default.
- W2074225530 cites W2004145462 @default.
- W2074225530 cites W2005423400 @default.
- W2074225530 cites W2009994025 @default.
- W2074225530 cites W2010539000 @default.
- W2074225530 cites W2010597259 @default.
- W2074225530 cites W2012123563 @default.
- W2074225530 cites W2012618343 @default.
- W2074225530 cites W2016974200 @default.
- W2074225530 cites W2017473653 @default.
- W2074225530 cites W2019574809 @default.
- W2074225530 cites W2024587421 @default.
- W2074225530 cites W2029712458 @default.
- W2074225530 cites W2030081405 @default.
- W2074225530 cites W2035266068 @default.
- W2074225530 cites W2038638444 @default.
- W2074225530 cites W2040809566 @default.
- W2074225530 cites W2040816544 @default.
- W2074225530 cites W2045598937 @default.
- W2074225530 cites W2046102151 @default.
- W2074225530 cites W2047912129 @default.
- W2074225530 cites W2048304660 @default.
- W2074225530 cites W2050447276 @default.
- W2074225530 cites W2052161207 @default.
- W2074225530 cites W2052471564 @default.
- W2074225530 cites W2055618220 @default.
- W2074225530 cites W2056760934 @default.
- W2074225530 cites W2062260122 @default.
- W2074225530 cites W2067111835 @default.
- W2074225530 cites W2067823521 @default.
- W2074225530 cites W2069720186 @default.
- W2074225530 cites W2075662564 @default.
- W2074225530 cites W2076790509 @default.
- W2074225530 cites W2082045595 @default.
- W2074225530 cites W2082496927 @default.
- W2074225530 cites W2087183253 @default.
- W2074225530 cites W2089435371 @default.
- W2074225530 cites W2089495268 @default.
- W2074225530 cites W2089578934 @default.
- W2074225530 cites W2089917184 @default.
- W2074225530 cites W2090797167 @default.
- W2074225530 cites W2091664813 @default.
- W2074225530 cites W2106140689 @default.
- W2074225530 cites W2108453057 @default.
- W2074225530 cites W2114764346 @default.
- W2074225530 cites W2117285383 @default.
- W2074225530 cites W2118233996 @default.
- W2074225530 cites W2134544924 @default.
- W2074225530 cites W2140583034 @default.
- W2074225530 cites W2144288821 @default.
- W2074225530 cites W2146895524 @default.
- W2074225530 cites W2152997175 @default.
- W2074225530 cites W2155163585 @default.
- W2074225530 cites W2156160283 @default.
- W2074225530 cites W2159689520 @default.
- W2074225530 cites W2163168043 @default.
- W2074225530 cites W2166478478 @default.
- W2074225530 cites W2212681463 @default.
- W2074225530 cites W2314118227 @default.
- W2074225530 cites W2332112743 @default.
- W2074225530 cites W3104163644 @default.
- W2074225530 doi "https://doi.org/10.1021/ct900676b" @default.
- W2074225530 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2877402" @default.
- W2074225530 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20514364" @default.
- W2074225530 hasPublicationYear "2010" @default.
- W2074225530 type Work @default.
- W2074225530 sameAs 2074225530 @default.
- W2074225530 citedByCount "90" @default.
- W2074225530 countsByYear W20742255302012 @default.