Free energy change estimation: The Divide and Conquer MBAR method

Jia, XY; Ge, H; Mei, Y

Jia, XY (corresponding author), Simcere Pharmaceut, 699-18 Xuanwu Ave, Nanjing 210042, Peoples R China.

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (17): 1204

Abstract

In the present study, the Divide and Conquer MBAR (DC-MBAR) method is proposed to predict the free energies based on the data sampled by multi-states ......

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