《Table 1 Optimized Values ofχ*andη*for each atom type with including the effect of the local chemica

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《基于电负性均衡理论快速计算多肽分子中原子电荷的新方法（英文）》

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a All values are in eV.

To consider the effect of chemical environments in a local region，one should make sure which submolecular fragments or functional groups each atom belongs to.The main peptide group（NH―HαCα―C=O）and carboxyl group（COOH），which is a key component of polypeptide in the backbone and side chain，respectively，were both used as two building blocks to model EEM parameters for reproducing atomic charges in polypeptides.Each atom in the peptide group（NH―HαCα―C=O）and carboxyl group（COOH）is considered as an atom type，leading to a total of 36 sets of effective electronegativity and hardness parameters of atom types involved C，H，O，N，and S（as shown in Table 1）.Except the Gly residue，the Cβatom directly connected to the Cαcarbon can also regarded as a part of peptide group and should be distinguished from other carbons，since great deviations of AIM charges from other carbon types was found for Cβatom.Only the S atom still keeps one atom type in the calibration.However，given the choice of side-chains in the peptides used for benchmarking there are several atom types（notably non-amide N and COOH）that are not tested against the model presented in this study.