Title: Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk WaterAuthors: Shengheng Yan, Binju Wang*, and Hai Lin*Abstract: Adaptive quantum mechanics/molecular mechanics (QM/MM) reclassifies on-the-fly a molecule or molecular fragment as QM or MM during dynamics ...
Title: What Elements Really Intercalate into Pd Lattice When Heated in Dimethylformamide?Authors: Xianmeng Song, Linzhe Lü, Yanyan Jia, Zhiyi Wang, Zi-Ang Nan*, Yu-Hao Hong, Daliang Chen, Qiuyue Zhang, Jiahong Jiang, Yanping Zheng, Jiajia Xu, Zufeng Qiu, Qiaorong Jiang, Yanjie Wang, Qiuxiang Wang, Sheng Dai, Haixin ...
Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis via Surface Pre-melting of NanoclustersAuthors: Fu-Qiang Gong, Yun-Pei Liu, Ye Wang, Weinan E, Zhong-Qun Tian, Jun Cheng*Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202405379
Reinvent Aliphatic Arsenicals as Reversible Covalent Warheads toward Targeted Kinase Inhibition and Non-acute Promyelocytic Leukemia Cancer TreatmentAuthors: Yang Zhao, Xinyue Zhao, Lewei Duan, Ruxue Hou, Yuxin Gu, Zhen Liu, Jianbin Chen, Feizhen Wu, Limin Yang, X. Chris Le, Qiuquan Wang, and Xiaowen Yan*Link: https...
Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular DynamicsAuthors: Feng Wang, Zebing Ma, and Jun Cheng**Link: https://pubs.acs.org/doi/10.1021/jacs.4c01221
Lead Optimization of Butyrolactone-I as Orally Bioavailable Anti-Allergic Agent Targeting FcγRIIBnAuthors: Chun-Lan Xie, Hong-Xiu Xiao, Pei-Fang Song, Qing-Mei Liu, Haoxiang Wei, Liang Wu, Guang-Hao Zhu, Guang-Ming Liu*, Yandong Zhang*, Ping Wang*, and Xian-Wen Yang*Link: https://pubs.acs.org/doi/10.1021/acs.jmedch...
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