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个人简介
Our research focuses on developing and utilizing computational methods to provide accurate information for various kinds of molecular and biomolecular systems, particularly those of broad impact on biomedicine and sustainable chemistry.
The high accuracy computational results build a solid basis to provide critical missing information to not only help understand important experimental data, but also enable corrections of experimental errors and facilitate new experimental studies.
Our prior research has enabled 1) accurate predictions of ~20 widely used spectroscopic properties with theory-versus-experiment correlation coefficient R2 around 0.99; 2) accurate structure refinement and determination for active sites of ~20 metalloproteins; 3) unprecedented mechanistic details for >20 important therapeutic agents, proteins of clinical interest, and green catalysts/biocatalysts.
研究兴趣
论文共 229 篇作者统计合作学者相似作者
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Het Vyas, Ashvin J. Gangani, Aiswarya Mini,Shengjia Lin, Jia-Min Chu, Caitlyn O. Agee, Justin Gabriel, R. Thomas Williamson,Yong Zhang,Abhishek Sharma
CHEMISTRY-A EUROPEAN JOURNALno. 2 (2024)
INORGANIC CHEMISTRYno. 7 (2024): 3586-3598
Het Vyas, Ashvin J Gangani, Aiswarya Mini,Shengjia Lin, Jia-Min Chu, Caitlyn O Agee, Justin Gabriel, R Thomas Williamson,Yong Zhang,Abhishek Sharma
Chemistry (Weinheim an der Bergstrasse, Germany)no. 2 (2023): e202303175-e202303175
Journal of translational medicineno. 1 (2023): 672
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ENGINEERING STRUCTURES (2023): 116223-116223
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NATURE COMMUNICATIONSno. 1 (2023): 1-13
Chembiochem : a European journal of chemical biologyno. 17 (2023): e202300260-e202300260
Small (Weinheim an der Bergstrasse, Germany)no. 46 (2023): e2304880-e2304880
PEERJ (2023): e16600-e16600
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