Abstract
NO, CO, and H2S are endogenous gasotransmitters. Using the solubility-diffusion model [1], we calculated the membrane permeability of these molecules across model bilayers using molecular dynamics simulations. Replica exchange MD [2] and Generalized Langevin methods [3] were used to calculate the potential of mean force and diffusion coefficient profile of permeation, respectively. The membrane permeability of these compounds were all predicted to be very high (> 1 cm/s) [4], indicating these molecules can cross membranes freely. Hydrophobicity and high diffusivity are consistent features of the gasotransmitters, which allows them to reach their intracellular targets quickly.[1] Awoonor-Williams, Rowley BBA - Biomembranes, 2016, doi: 10.1016/j.bbamem.2015.12.014[2] Lee, C., et al. J. Chem. Inf. Model. 2016 doi: 10.1021/acs.jcim.6b00022[3] Gaalswyk, K., Awoonor-Williams, E., Rowley, C. N., J. Chem. Theory Comput. 2016, doi: 10.1021/acs.jctc.6b00747[4] Riahi, S., Rowley C.N. J. Am. Chem. Soc. 2014, doi: 10.1021/ja508063s
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