VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations

Ercheng Wang, Weitao Fu, Dejun Jiang, Huiyong Sun, Junmei Wang, Xujun Zhang, Gaoqi Weng, Hui Liu, Peng Tao, Tingjun Hou. VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations. Journal of Chemical Information and Computer Sciences, 61(6):2844-2856, 2021. [doi]

Authors

Ercheng Wang

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Weitao Fu

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Dejun Jiang

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Huiyong Sun

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Junmei Wang

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Xujun Zhang

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Gaoqi Weng

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Hui Liu

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Peng Tao

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Tingjun Hou

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