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- W2369974116 abstract "Classical molecular dynamic (MD) simulation of membrane proteins faces significant challenges in accurately reproducing and predicting experimental observables such as ion conductance and permeability due to its incapability of precisely describing the electronic interactions in heterogeneous systems. In this work, the free energy profiles of K+ and Na+ permeating through the gramicidin A channel are characterized by using the AMOEBA polarizable force field with a total sampling time of 1 μs. Our results indicated that by explicitly introducing the multipole terms and polarization into the electrostatic potentials, the permeation free energy barrier of K+ through the gA channel is considerably reduced compared to the overestimated results obtained from the fixed-charge model. Moreover, the estimated maximum conductance, without any corrections, for both K+ and Na+ passing through the gA channel are much closer to the experimental results than any classical MD simulations, demonstrating the power of AMOEBA in investigating the membrane proteins." @default.
- W2369974116 created "2016-06-24" @default.
- W2369974116 creator A5013178268 @default.
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- W2369974116 creator A5073136684 @default.
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- W2369974116 date "2016-05-19" @default.
- W2369974116 modified "2023-10-17" @default.
- W2369974116 title "Accurate Evaluation of Ion Conductivity of the Gramicidin A Channel Using a Polarizable Force Field without Any Corrections" @default.
- W2369974116 cites W167173906 @default.
- W2369974116 cites W1966078827 @default.
- W2369974116 cites W1969616449 @default.
- W2369974116 cites W1970690135 @default.
- W2369974116 cites W1976203248 @default.
- W2369974116 cites W1976959842 @default.
- W2369974116 cites W1977482735 @default.
- W2369974116 cites W1981157979 @default.
- W2369974116 cites W1984653526 @default.
- W2369974116 cites W1986113676 @default.
- W2369974116 cites W1986986500 @default.
- W2369974116 cites W1988449762 @default.
- W2369974116 cites W1988950126 @default.
- W2369974116 cites W1991380481 @default.
- W2369974116 cites W1992301208 @default.
- W2369974116 cites W1992531741 @default.
- W2369974116 cites W1993177346 @default.
- W2369974116 cites W1995732985 @default.
- W2369974116 cites W2000584624 @default.
- W2369974116 cites W2008672328 @default.
- W2369974116 cites W2014633788 @default.
- W2369974116 cites W2019266755 @default.
- W2369974116 cites W2024132361 @default.
- W2369974116 cites W2024400312 @default.
- W2369974116 cites W2024762727 @default.
- W2369974116 cites W2027296812 @default.
- W2369974116 cites W2027590084 @default.
- W2369974116 cites W2031674868 @default.
- W2369974116 cites W2035687084 @default.
- W2369974116 cites W2036441926 @default.
- W2369974116 cites W2037462822 @default.
- W2369974116 cites W2038298914 @default.
- W2369974116 cites W2042527516 @default.
- W2369974116 cites W2045978059 @default.
- W2369974116 cites W2050112352 @default.
- W2369974116 cites W2050167213 @default.
- W2369974116 cites W2051257609 @default.
- W2369974116 cites W2058086666 @default.
- W2369974116 cites W2061229568 @default.
- W2369974116 cites W2064414576 @default.
- W2369974116 cites W2065476796 @default.
- W2369974116 cites W2070677527 @default.
- W2369974116 cites W2075093176 @default.
- W2369974116 cites W2075385678 @default.
- W2369974116 cites W2075629744 @default.
- W2369974116 cites W2076888175 @default.
- W2369974116 cites W2077501220 @default.
- W2369974116 cites W2082630624 @default.
- W2369974116 cites W2085314725 @default.
- W2369974116 cites W2086714797 @default.
- W2369974116 cites W2087509884 @default.
- W2369974116 cites W2093221728 @default.
- W2369974116 cites W2093596096 @default.
- W2369974116 cites W2095883452 @default.
- W2369974116 cites W2101262156 @default.
- W2369974116 cites W2103265928 @default.
- W2369974116 cites W2105852797 @default.
- W2369974116 cites W2111304134 @default.
- W2369974116 cites W2112154906 @default.
- W2369974116 cites W2112769274 @default.
- W2369974116 cites W2121400889 @default.
- W2369974116 cites W2121727772 @default.
- W2369974116 cites W2121807492 @default.
- W2369974116 cites W2130890126 @default.
- W2369974116 cites W2139616151 @default.
- W2369974116 cites W2141273392 @default.
- W2369974116 cites W2146411229 @default.
- W2369974116 cites W2146462263 @default.
- W2369974116 cites W2149042430 @default.
- W2369974116 cites W2150465867 @default.
- W2369974116 cites W2156602923 @default.
- W2369974116 cites W2163539476 @default.
- W2369974116 cites W2167473677 @default.
- W2369974116 cites W2168230900 @default.
- W2369974116 cites W2171047927 @default.
- W2369974116 cites W2171268876 @default.
- W2369974116 cites W2269869500 @default.
- W2369974116 cites W2317841013 @default.
- W2369974116 cites W2335176780 @default.
- W2369974116 cites W2409304932 @default.
- W2369974116 cites W2792143480 @default.
- W2369974116 doi "https://doi.org/10.1021/acs.jctc.6b00128" @default.
- W2369974116 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27171823" @default.
- W2369974116 hasPublicationYear "2016" @default.
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