The Wang Lab – Modeling Drug Molecules

王乾韬课题组 - 药物分子模拟

Research

D-CTD: Damping-based Charge Transfer Dipole Model


If we consider polarization as the intra-molecular charge redistribution under an external eletric field, charge transfer effect could be viewed as the inter-molecular charge redistribution between the interacting molecules. In this way, both charge transfer and polarization can be pictured as two different components of the induced energy under the influence of an external electric field. Like they were implied in SAPT quantum energy decomposition method.

 

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Method to Estimate the Amount of Transferred Charge (Charge Scheme 2, Figure b):


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References:

1. Wang, Wei; Yan, Dengjie; Cai, Yao; Xu, Dingguo; Ma, Jianyi*; and Wang Qiantao*; General Charge Transfer Dipole Model for AMOEBA-like Force Fields, J. Chem. Theory Comput., 2023, https://doi.org/10.1021/acs.jctc.2c01084

2. Deng, S.; Wang, Q.*; and Ren, P.*; Estimating and modeling charge transfer from the SAPT induction energy, J. Comput. Chem., 2017, 38, 2222-2231