Projects per year
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Collaborations and top research areas from the last five years
Projects
- 5 Finished
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Next-generation integrated quantum force fields for biomedical applications
National Institute of General Medical Sciences
8/1/15 → 6/30/22
Project: Research project
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High End Computing Resource for Large Memory Data-intensive Biomedical Applicatio
6/10/10 → 6/9/11
Project: Research project
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New Theoretical Tools for Biocatalysis
National Institute of General Medical Sciences
4/1/08 → 3/31/12
Project: Research project
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Computational Enzymology to Study Diverse Catalytic Strategies of RNA
National Institute of General Medical Sciences
6/1/01 → 8/31/22
Project: Research project
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DEVELOPMENT &APPLICATION OF CPE METHODS TO BIOMOLECULES
National Institute of General Medical Sciences
4/21/96 → 10/20/97
Project: Research project
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Altered Mechanisms for Acid-Catalyzed RNA Cleavage and Isomerization Reactions Models
Xu, Y., Harris, M. E., York, D. M. & Wong, K. Y., Feb 28 2023, In: Journal of Chemical Theory and Computation. 19, 4, p. 1322-1332 11 p.Research output: Contribution to journal › Article › peer-review
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Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology
McCarthy, E., Ekesan, S., Giese, T. J., Wilson, T. J., Deng, J., Huang, L., Lilley, D. M. J. & York, D. M., May 22 2023, In: Nucleic acids research. 51, 9, p. 4508-4518 11 p.Research output: Contribution to journal › Article › peer-review
Open Access -
DeePMD-kit v2: A software package for deep potential models
Zeng, J., Zhang, D., Lu, D., Mo, P., Li, Z., Chen, Y., Rynik, M., Huang, L., Li, Z., Shi, S., Wang, Y., Ye, H., Tuo, P., Yang, J., Ding, Y., Li, Y., Tisi, D., Zeng, Q., Bao, H., Xia, Y., & 27 others , Aug 7 2023, In: Journal of Chemical Physics. 159, 5, 054801.Research output: Contribution to journal › Article › peer-review
Open Access -
Dissociative Transition State in Hepatitis Delta Virus Ribozyme Catalysis
Weissman, B., Ekesan, Ş., Lin, H. C., Gardezi, S., Li, N. S., Giese, T. J., McCarthy, E., Harris, M. E., York, D. M. & Piccirilli, J. A., Feb 8 2023, In: Journal of the American Chemical Society. 145, 5, p. 2830-2839 10 p.Research output: Contribution to journal › Article › peer-review
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Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations
Giese, T. J. & York, D. M., May 7 2023, In: Journal of Chemical Physics. 158, 17, 174105.Research output: Contribution to journal › Article › peer-review