Characterizing the water wire in the Gramicidin channel found by Monte Carlo sampling using continuum electrostatics and in molecular dynamics trajectories with conventional or polarizable force fields,Journal of Theoretical and Computational Chemistry

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Characterizing the water wire in the Gramicidin channel found by Monte Carlo sampling using continuum electrostatics and in molecular dynamics trajectories with conventional or polarizable force fields
Journal of Theoretical and Computational Chemistry Pub Date : 2020-07-04 , DOI: 10.1142/s0219633620420018
Yingying Zhang _{1,

2} , Kamran Haider ₁ , Divya Kaur _{1,

3} , Van A. Ngo ₄ , Xiuhong Cai _{1,

2} , Junjun Mao ₅ , Umesh Khaniya _{1,

2} , Xuyu Zhu _{1,

2} , Sergei Noskov ₆ , Themis Lazaridis _{3,

7} , M. R. Gunner _{1,

2}

Affiliation

Water molecules play a key role in all biochemical processes. They help define the shape of proteins, and they are reactant or product in many reactions and are released as ligands are bound. They ...

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