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All the NPT simulations (300 K, 1 atm) were carried out in the Desmond program (Schrdinger, LLC) on graphics processing units (GPUs), with a recording interval of 9.6 ps and the van der Waals and short-range electrostatics cut off at 9

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Arango NP, Brusco L, Mills Shaw KR, Chen K, Eterovic AK, Holla V, Johnson A, Litzenburger B, Khotskaya YB, Sanchez N, Bailey A, Zheng X, Horombe C, Kopetz S , Farhangfar CJ, Routbort M, Broaddus R, Bernstam EV, Mendelsohn J, Mills GB, Meric-Bernstam F

1 Introduction Melanin is the primary determinant of human skin color and is a biological pigment widely found in animals, plants, and microorganisms (Jung et al., 2015