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. 2019 Dec 25;26(5):364–380. doi: 10.1177/1753425919894628

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© The Author(s) 2019

Creative Commons Non Commercial CC BY-NC: This article is distributed under the terms of the Creative Commons Attribution-NonCommercial 4.0 License (https://creativecommons.org/licenses/by-nc/4.0/) which permits non-commercial use, reproduction and distribution of the work without further permission provided the original work is attributed as specified on the SAGE and Open Access pages (https://us.sagepub.com/en-us/nam/open-access-at-sage).

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Figure 4. — Assignment of partial charges for MD simulations: (a) arginine in the wedge; (b) lysine in the wedge; (c) phosphate mono-anion as molecular probe (H₂PO₄^–). Panels (a) and (b) were derived from standard force-field parameters (Arg: H = 0.85, N = –0.87; Lys: H = 0.748, N = –0.471 in GROMOS force field as implemented in GROMACS^43,44), while panel (c) was slightly modified from the phosphate model of PRODRG.⁴¹