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A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations Lim, Hyung Kyu; Lee, Hankyul; Kim, Hyungjun, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.12, no.10, pp.5088 - 5099, 2016-10 |
Discovery of Low Micromolar Dual Inhibitors for Wild Type and L1196M Mutant of Anaplastic Lymphoma Kinase through Structure-Based Virtual Screening Shin, Saemina; Mah, Shinmee; Hong, Sungwoo; Park, Hwangseo, JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.56, no.4, pp.802 - 810, 2016-04 |
Free energy level correction by Monte Carlo resampling with weighted histogram analysis method(dagger) Chung, Seyoung; Choi, Sun Mi; Lee, Wook; Cho, Kwang Hyun; Rhee, Young Min, CHINESE JOURNAL OF CHEMICAL PHYSICS, v.33, no.2, pp.183 - 195, 2020-04 |
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