Protein behavior at chromatographic surface is a fundamental significance for the improvement on the adsorption capacity

the recovery yield of native protein

and the mass transfer in protein chromatography. Molecular simulation

a research tool with unique advantages in the examination of microscopic process

has been widely used to explore the molecular insights into adsorption phenomena at chromatographic surface. This article focuses on an overview of the molecular simulation studies on protein behavior at chromatographic interface

including protein orientation

conformational transitions

and protein transport. First of all

the simulation results about protein orientation at chromatographic surface are summarized

with emphasis on the dominant factors controlling this process. The possible improvement on adsorption capacity by the regulation of protein orientation is discussed. Then

simulation studies on the protein conformational transition at chromatographic surface are summarized

especially on the protein unfolding process. The possible enhancement on recovery yield of native protein by manipulating protein structure is discussed. Finally

the simulations about protein transport within adsorbents are presented

and accomplished with the discussion on the challenge to examine the mass transfer in chromatography using molecular simulations. Based on the successful applications reviewed herein

the application of molecular simulation to explore the microscopic process related to adsorption capacity

native yield and mass transfer at chromatographic surface is concluded. This would be helpful for the rational design of chromatographic surface and thus the development of high-performance protein chromatography.