Bartosz Kohnke
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Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation
1. Introduction Click to copy section linkSection link copied! The pH of a solution is of vital importance to biomolecules, as evidenced by its tight regulation in the cellular environment. Even small deviations of 0.6 pH points from physiological values can be incompatible with life, (1,2) as pH controls the structural integrity of proteins (3,4) and affects important catalytic processes.
Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications
1. Introduction Click to copy section linkSection link copied! The activity of hydrogen ions (pH) is one of the most important solution conditions for biomolecular systems, alongside temperature and ionic strength. This importance stems from its direct influence on titratable residues, like Histidine (His), Aspartic acid (Asp), or Glutamic Acid (Glu), which switch between protonated and deprotonated forms.
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