Prof. Shuguang Yuan obtained his master degree in biochemistry and structural biology from the Shanghai Institute of Organic Chemistry (SIOC), Chinese Academy of Sciences in 2009. Following that, his doctoral dissertation was funded by the Maria Curia Fellowship. It was conducted in three different institutes in Europe: EPFL(Switzerland), Polish Academy of Science(Poland) and KULeuven University(Belgium). In his research, he investigated the principles of various biological systems including enzymes, kinases, ion channels, transporters and, in particular, G protein-coupled receptors (GPCRs). In June 2013, he was awarded with a PhD title with the honor of distinguished thesis. Following that, he was offered the Marie Curie ETH Postdoc Fellowship. In 2014, Prof. Yuan proposed a theory about the activation mechanism and the continuous water channel of GPCRs (Nature Communications, 2014), which are widely recognized in this area. Prof. Yuan worked at Idorsia (previously known as Actelion) Pharmaceutical Ltd in Basel as a specialist in computer-aided drug design (CADD) for 5 years. In the past few years, he has advanced two of his designed molecules into clinical trials. In 2016, he was invited to join the editorial board of the Journal of Bioinformatics, Computational and Systems Biology. In 2018, he was honored with a title of "affiliate professor" by the University of Warsaw. In 2019, Prof. Yuan was offered a full professor position by the Shenzhen Institute of Advanced Technology, Chinese Academy of Science. He is also the director of the "Research Center for Computer-aided Drug Discovery".
Currently, Dr. Shuguang Yuan is focused on the signalling mechanism and computer aided drug discovery (CADD) of G protein-coupled receptors (GPCRs). GPCRs regulate central human physiological responses to neurotransmitters, hormones, and environmental stimuli, and are among the most important therapeutic targets for many diseases including diabetes, pain, cancer, Alzheimer's disease and so on. About 40% of all marketed medicines are targeting GPCRs. Besides that, he is also interested in investigating enzyme catalytic mechanisms and enzyme engineerings. Furthermore, ligand-gated ion channels, transporters, kinase and disordered proteins are also within his research scopes. Dr. Yuan wishes that his work can benefit the entire human health exensively.
Research associate professors
I received my PhD in Theoretical Chemistry from the Philipps-Universität Marburg, Germany. Then I worked as a Postdoc for the CNRS at the Université de Lorraine (France) and as a Computational Scientist at the STFC (UK). My research comprises various areas of computational life sciences including classical and ab initio MD simulations, DFT/TD-DFT calculations as well as bonding analyses.
I obtained my Postgraduate Diploma Diploma from Swiss Hotel Management School in Switzerland. Then I worked as an assistant accountant in West Palm Beach, USA for 2 years. After that, I went back to China and worked as the general manager assistant for one year. I enjoy hiking, music, movie and gym.
I obtained my Ph.D degree at KTH Royal Institute of Technology, Sweden. My research interests are focused on the computational studies of biomolecular systems using enhanced sampling methods. I am also interested in developing novel methods for modern drug discovery. I like cooking and traveling in leisure time.
I completed my Ph.D. in Computational Biology and Biophysics at Peking University. During my graduate study, I employed molecular dynamics simulations to investigate the functional dynamics of membrane proteins and developed the coarse-grained force field. My research interests is to study the protein-protein interactions as well as the structures and dynamics of proteins.
Ashish Kumar Agrahari
I completed my PhD in computational biology from VIT University Vellore, India. During my PhD I performed In-Silico SNP prediction, molecular docking and molecular dynamic simulations of cytoplasmic as well as membrane proteins to unveil the biological information at molecular levels. Yet at the same time I want to explore more in this field. My hobbies include gym, badminton and travelling.
I obtained my Ph.D degree in chemical genomics from Peking University in 2019. My research interests are focused on medicinal chemistry and computer-aided drug discovery. I also like art and music in my free time.
I received my Ph.D in computer-aided drug design from Moulay Ismail University, Meknes, Morocco in 2019. During my Ph.D I have applied 2D and 3D-QSAR studies, molecular docking and in silico ADMET prediction to design new bioactive molecules. In my free time I enjoy running, playing basketball and listening to music.
I received my Ph.D. degree in Organic Chemistry at Shanghai Advanced Research Institute , Chinese Academy of Sciences. My research interests are mainly focused on the rational design of enzymes and their application in drug discovery and fine chemicals industry. In my leisure time, I like listening to music, reading, fishing and running.
I obtained my Ph.D. degree from the Shanghai JiaoTong University. My research is mainly focused on the crystal structure analysis of enzyme used in synthetic biology. My research interest is to combine structural and computational information for the rational engineering of proteins. I like fitness and running.
I am studying for a master's degree in computer science at SIAT. My research interests are the application of artificial intelligence in drug discovery, including machine learning, deep learning and so on. My hobby is playing basketball.
I am studying at SIAT as a postgraduate, majoring in computer technology.I have a strong interest in deep learning and data mining, and I hope to continue my research in the field of computational biology. In my free time, I like assembling toys, computers and home appliances. I like jogging as well.
I am currently a master student in Northeast Agricultural University. I am a visiting student at Prof. Yuan's group. My research interests are molecular simulation and deep learning. I like playing basketball and watching movies in my free time.
I come from JiNan University in Guangzhou. I am an exchange student in SIAT. My major is Biology and I am interested in Bioinformatics and Computational Biology. I like running and playing mobile games.
Scientific work Dr. Shuguang Yuan 15 July 2019
Our work, which is entitled "Advancing Drug Discovery via Artificial Intelligence", has been published in Trends in Pharmacological Sciences. In this work, we depicted how to use AI to advance modern drug discovery during the preclinical stage.
invited talk Dr. Shuguang Yuan 6-10 May 2019, Suzhou, China
Dr. Yuan has been invited to the Cold Spring Harbor Conference on membrane protein. He will give a talk about exploring a new ligand binding site of GPCRs.
Scientific work Dr. Shuguang Yuan 03 January 2019
Our work entitled "New Binding Sites, New Opportunities for GPCR Drug Discovery" has been published in "Trends in Biochemical Sciences" recently. We elaborated the latest progress of GPCR ligand binding sites as well as their implications. Our work provides new insights into GPCR drug discovery.read more
New Year Wishes Dr. Shuguang Yuan 15 December 2018
Joyeux Noel et Bonne Année.
Merry Christmas and Happy New Year.
Fröhliche Weihnachten und ein Glückliches Neues Jahr.read more
Scientific work Dr. Shuguang Yuan 5 December 2018
Our recent work entitled "Rationalization of stereoselectivity in enzyme reactions" has been published in "Computational Molecular Science". Our work has been selected as a cover story. Congratuationas to all contributors.
Frequently downloaded paper Dr. Shuguang Yuan 26 October 2018
Our article "Using PyMOL as a platform for computational drug design", published in Computational Molecular Science, was one of the journal's top 20 most downloaded recent papers! Amongst articles published between July 2016 and June 2018, this article received some of the highest downloads in the 12-months post online publication. Congratuations to all contributors.
Invited guest Dr. Shuguang Yuan 1 October 2018
Dr. Yuan invited Dr. Hui Wang from ETH Zurich, to give a scientific talk entitled "Programming human cell functions for personalized medicine" at Idorsia. Dr. Wang is going to talk about her recent contributions to a new technology to treat chronic pain, allowing non-invasive and side effect-free control of pain suppression. This interesting work of Dr. Wang has been published in Nature Biomedical Engineering (doi:10.1038/s41551-018-0192-3) recently.
Scientific work Dr. Shuguang Yuan 20 July 2018
Our team has found a new ligand binding pocket next to the highly conserved D2.50 residue of GPCRs, using all-atom long time scale molecular dynamics simulations. This has been confirmed by the follow-up mutagenesis studies which were finished at the iHuman Institute in ShanghaiTech University. Systimatical analysis on over 200 GPCRs crystal structures indicated that this potential new binding site widely exists in most family A GPCRs. This story is going to be published as a back side cover story in Chemical Science (doi:10.1039/C8SC01680A). Congratuations to all contributors.
Scientific network Dr. Shuguang Yuan 11 July 2018, Basel, Switzerland
Prof. Zhijie Liu, the executive director of the iHuman Institute at the ShanghaiTech Unviersity, has been invited by Dr. Yuan to Idorsia at Basel for a sceintific talk on the latest progesses of GPCR research.
Scientific Communications Dr. Shuguang Yuan 30 June 2018, Lausanne, Switzerland
Dr. Yuan had an extenstive discussion with both Prof. Jacques Dubochet (the Nobel Prize laureate in Chemistry 2017) and Prof. Horst Vogel on the latest progess of structrual biology as well as how to advance society and economy using sciences.
invited talk Dr. Shuguang Yuan 15 June 2018, Heidelberg, Germany
Dr. Yuan has been invited to the Heidelberg University in Germany for a talk. He is going to give a presention on the activation mechanism and drug discovery of GPCRs.
Scientific Work Dr. Shuguang Yuan 14 December 2017
Dr. Yuan has found a new catalytic binding site for enzyme CCH which is different from the one observed in the crystal structure. This result was confirmed by subsequent mutagenesis study. Dr. Yuan also captured the substrate entrance pathway and product leaving pathway, using metaMD simulations. A catalytic mechanism was proposed for CCH by Dr. Yuan. This work was published in Nature Communications (doi:10.1038/s41467-017-01508-1) recenntly. Besides that, Dr. Yuan introudced quantum mechanics (QM), as well as molecular dynamics (MD) simulations, to reveal the stereoselectivity of enzyme LEH. A catalytic mechanism was also proposed by Dr. Yuan. This work was published in JACS (doi:10.1021/jacs.7b10278) recently.
Publication Dr. Shuguang Yuan Feb 2017, Wiley Online Library
The publication (doi:10.1002/wcms.1298) entitled "Using PyMOL as a platform for computational drug design" has been selected as a cover story (doi:10.1002/wcms.1303)for WIREs Computational Molecular Science. It would be published online in February, 2017
Publication Dr. Shuguang Yuan 3 May 2016
Our recent work on illuminating the activation mechanism of the 5HT3 serotonin ligand-gated ion channel has been published in Structure (doi:10.1016/j.str.2016.03.019). Congratuations to all contributors.