All-atomistic molecular dynamics simulations with explicit water solution are performed to investigate the interaction between single-stranded DNA (ssDNA) molecules and chiral N-isobutyryl-cysteine (NIBC) molecule coated Au surfaces. Different contributions to the force exerted on ssDNA are analyzed. It turns out that the experimentally observed stereospecific adsorption behavior of ssDNA on d/l-NIBC self-assembled monolayer surface mainly originates from the interaction between the dipole moment of NIBC and the negative charge carried by ssDNA.