Electrostatics:

RNA (30 S) surface potential computed on a desktop	Tetrameric acetylcholinesterase

Diffusion-reaction:

diffusional encounter of ACh and AChE

water density defined molecular surface

(adaptive) Fast Multipole Method:

A schematic 2D adaptive tree structure for AFMM used in boundary element methods

Mesh generation:

mesh generation: MSMS surface mesh-> smooth -> generate volume tetrahedral mesh

Surface mesh of acetylcholinesterase

MD simulation:

ADP release from PKA

normal mode analysis of nAChR conformation