Abstract:
Biological systems could be investigated at molecular level by simulating interactions of molecules.Among various molecular interaction,electrostatic interaction is of central importance to understand solvation properties of biomolecules,and to explain solvation effects such as folding,binding,enzyme catalysis and so on.In this work,Poisson-Boltzmann model for biomolecular solvation calculation is reviewed,including background,development,theories,numerical calculations and applications in molecular biology.Besides,as an approximated model,generalized Born model is discussed.