The Wang Lab – Modeling Drug Molecules

王乾韬课题组 - 药物分子模拟

Research

Next Generation Force Field with Quantum Mechanical Accuracy


By developing a polarization-consistent charge transfer model (D-CTD) and accurately calibrated non-covalent energy components, i.e. electrostatic, polarization, charge transfer, vdW (dispersion + replusion), close to the SAPT2+/CBS accurarcy, we are able to develop a force field with quantum mechanical accuracy.

   

Next Generation Force Field with Quantum Mechanical Accuracy(图1)


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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. Qu, Xiaoyang; Dong, Lina; Si, Yubing; Zhao, Yuan; Wang, Qiantao*; Su, Peifeng; Wang, Binju*; Reliable Prediction of the Protein–Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase, J. Chem. Theory Comput., 2022, 18(3), 1692-1700

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

4. Qi, R.#; Wang, Q.#; and Ren, P.*; General van der Waals potential for common organic molecules, Bioorgan. Med. Chem., 2016, 24, 4911-4919

5. Wang, Q.; Rackers, J.A.; He, C.; Qi, R.; Narth, C.; Lagardere, L.; Gresh, N.; Ponder, J.W.; Piquemal, J.-P.; Ren, P.*, General model for treating short-range electrostatic penetration in a molecular mechanics force field, J. Chem. Theory Comput., 2015, 11, 2609-2618

6. Rockers, JA ; Wang, Q; Liu, CW; Piquemal, JP; Ren, PY; Ponder, JW*; An optimized charge penetration model for use with the AMOEBA force field, Phys. Chem. Chem. Phys., 2017, 19, 276-291

7. Narth, C.; Lagardere, L.; Polack, E.; Gresh, N.; Wang, Q.; Bell, D.R.; Rackers, J.A.; Ponder, J.W.; Ren, P.*; Piquemal, J.-P.*, Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles, J. Comput. Chem., 2016 ,37 (5), 494-506