Projects per year
Personal profile
Area of Expertise
My lab is broadly interested in the development and application of computational methods to solve problems in pharmaceutical sciences. We integrate pharmaceutical sciences with computer sciences, chemistry, biology, and physics to develop new biotechnologies, understand molecular mechanisms underlying diseases, and design new drugs. Specifically, we are interested in protein allostery study, computer-aided drug design, CRISPR-Cas9 technology improvement, artificial intelligence (AI) for drug discovery, and big data analysis of health disparity diseases. We extensively engage in dynamic collaborations with various experimental labs with a goal to bridge the interface of computational, experimental, and clinical research.
Education/Academic qualification
PhD in Chemistry, Ohio State University
BS in Chemistry, Peking University
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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De novo development of small C
Liu, J. (PI)
NIGMS: General Medical Sciences
1/01/22 → 31/12/24
Project: Research
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Covid-19 Therapeutic Development for Elderly Patients by the Development of Allosteric Ligands for the Sigma-1 Receptor
Liu, J. (PI)
1/08/21 → 31/01/23
Project: Research
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Improvement of CRISPR-Cas9 Specificity Through Allosteric Modulation
Liu, J. (PI) & Wang, Y.-C. (CoI)
NHLBI: Nat Heart, Lung & Blood Institute
1/08/19 → 31/07/23
Project: Research
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Exploring CRISPR-Cas9 HNH-Domain-Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation
Van, R., Pan, X., Rostami, S., Liu, J., Agarwal, P. K., Brooks, B., Rajan, R. & Shao, Y., 7 Jan 2025, In: Biochemistry. 64, 1, p. 289-299 11 p.Research output: Contribution to journal › Article › peer-review
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Structural and functional insights into the bona fide catalytic state of Streptococcus pyogenes Cas9 HNH nuclease domain
Zuo, Z., Zolekar, A., Babu, K., Lin, V. J. T., Hayatshahi, H. S., Rajan, R., Wang, Y. C. & Liu, J., Jul 2019, In: eLife. 8, e46500.Research output: Contribution to journal › Article › peer-review
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"Similarity Trap" in Protein-Protein Interactions Could Be Carcinogenic: Simulations of p53 Core Domain Complexed with 53BP1 and BRCA1 BRCT Domains
Liu, J., Pan, Y., Ma, B. & Nussinov, R., Dec 2006, In: Structure. 14, 12, p. 1811-1821 11 p.Research output: Contribution to journal › Article › peer-review
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Study of singlet and triplet 2,6-difluorophenylnitrene by time-resolved infrared spectroscopy
Mandel, S., Liu, J., Hadad, C. M. & Platz, M. S., 31 Mar 2005, In: Journal of Physical Chemistry A. 109, 12, p. 2816-2821 6 p.Research output: Contribution to journal › Article › peer-review
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2D SMARTCyp reactivity-based site of metabolism prediction for major drug-metabolizing cytochrome P450 enzymes
Liu, R., Liu, J., Tawa, G. & Wallqvist, A., 25 Jun 2012, In: Journal of Chemical Information and Modeling. 52, 6, p. 1698-1712 15 p.Research output: Contribution to journal › Article › peer-review