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RESEARCH INTERESTS
The people in our lab use and develop molecular dynamics, free energy simulation, and trajectory analysis methodologies in applications aimed at better understanding biomolecular structure, dynamics and interactions. A strong focus of our funded efforts centers on the reliable representation of nucleic acid systems (DNA and RNA) in solution. For example, we helped solved the NMR structure of the drug-bound Hepatitis C virus IRES structure shown on the left. Based on this (and related structures), we can now apply CADD methods and simulation to better understand and design potential new Hepatitis C therapeutics. In addition, large efforts are underway to better characterize RNA structure and force fields through simulation of a large number of commonly observed RNA structural motifs and a large variety of NMR and crystal structures.
研究兴趣
论文共 247 篇作者统计合作学者相似作者
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Daniel T. Hansen,Nicole J. Rueb, Nathan D. Levinzon,Thomas E. Cheatham,Robert Gaston,Kh Tanvir Ahmed, Sandra Osburn-Staker,James E. Cox, Gregory B. Dudley,Amy M. Barrios
bioRxiv (Cold Spring Harbor Laboratory) (2023)
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Journal of Chemical Theory and Computationno. 13 (2023): 4299-4307
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Journal of chemical theory and computationno. 2 (2023): 625-643
PEARCpp.129-136, (2023)
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Zenodo (CERN European Organization for Nuclear Research) (2023)
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JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 8 (2023): 2198-2212
David A Case,Hasan Metin Aktulga, Kellon Belfon, David S Cerutti, G Andrés Cisneros,Vinícius Wilian D Cruzeiro,Negin Forouzesh,Timothy J Giese,Andreas W Götz,Holger Gohlke,Saeed Izadi,Koushik Kasavajhala,
Journal of chemical information and modeling (2023)
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