Validation of Free Energy Methods in AMBER

par Tsai, Hsu-Chun, Tao, Yujun, Lee, Tai-Sung, Merz, Kenneth M., York, Darrin M.
Publié dans J Chem Inf Model (2020)

Freshwater microalgae harvested via flocculation induced by pH decrease

par Liu, Jiexia, Zhu, Yi, Tao, Yujun, Zhang, Yuanming, Li, Aifen, Li, Tao, Sang, Ming, Zhang, Chengwu
Publié 2013

Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials

par Lee, Tai-Sung, Lin, Zhixiong, Allen, Bryce K., Lin, Charles, Radak, Brian K., Tao, Yujun, Tsai, Hsu-Chun, Sherman, Woody, York, Darrin M.
Publié dans J Chem Theory Comput (2020)

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

par Lee, Tai-Sung, Allen, Bryce K., Giese, Timothy J., Guo, Zhenyu, Li, Pengfei, Lin, Charles, McGee, T. Dwight, Pearlman, David A., Radak, Brian K., Tao, Yujun, Tsai, Hsu-Chun, Xu, Huafeng, Sherman, Woody, York, Darrin M.
Publié dans J Chem Inf Model (2020)