基本信息
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Bio
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.
Research Interests
Papers共 220 篇Author StatisticsCo-AuthorSimilar Experts
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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)
Journal of the American Chemical Societyno. 29 (2024): 19673-19679
crossref(2024)
INORGANIC CHEMISTRYno. 7 (2024): 3586-3598
Microchemical Journal (2024): 111147
crossref(2024)
Microchemical Journal (2024): 111147
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
ENGINEERING STRUCTURES (2023): 116223-116223
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Author Statistics
#Papers: 214
#Citation: 5890
H-Index: 44
G-Index: 69
Sociability: 6
Diversity: 3
Activity: 51
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