no code implementations • 25 May 2022 • Yicong Zhu, Changnian Han, Peng Zhang, Guojing Cong, James R. Kozloski, Chih-Chieh Yang, Leili Zhang, Yuefan Deng
We have developed an AI-aided multiple time stepping (AI-MTS) algorithm and multiscale modeling framework (AI-MSM) and implemented them on the Summit-like supercomputer, AIMOS.
no code implementations • 5 Apr 2022 • Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone, Leili Zhang, Tien Huynh, Wendy D. Cornell
Proteins in complex with small molecule ligands represent the core of structure-based drug discovery.
no code implementations • 27 Nov 2020 • Leili Zhang, Giacomo Domeniconi, Chih-Chieh Yang, Seung-gu Kang, Ruhong Zhou, Guojing Cong
Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials.