Zobrazeno 1 - 10
of 60
pro vyhledávání: '"Je-Luen Li"'
Autor:
Alexander G. Donchev, Andrew G. Taube, Elizabeth Decolvenaere, Cory Hargus, Robert T. McGibbon, Ka-Hei Law, Brent A. Gregersen, Je-Luen Li, Kim Palmo, Karthik Siva, Michael Bergdorf, John L. Klepeis, David E. Shaw
Publikováno v:
Scientific Data, Vol 8, Iss 1, Pp 1-9 (2021)
Measurement(s) Molecular Interaction Process • interaction energy • energy Technology Type(s) ab initio quantum chemistry computational method Factor Type(s) molecular entity Machine-accessible metadata file describing the reported data: https://
Externí odkaz:
https://doaj.org/article/df499c8fd96d49e28bfb321073fd8e1f
Autor:
Robert T. McGibbon, Elizabeth Decolvenaere, Karthik Siva, Je-Luen Li, John L. Klepeis, Alexander G. Donchev, Andrew G. Taube, Ka-Hei Law, David E. Shaw, Kim Palmo, Brent A. Gregersen, Cory Hargus, Michael Bergdorf
Publikováno v:
Scientific Data, Vol 8, Iss 1, Pp 1-9 (2021)
Scientific Data
Scientific Data
Advances in computational chemistry create an ongoing need for larger and higher-quality datasets that characterize noncovalent molecular interactions. We present three benchmark collections of quantum mechanical data, covering approximately 3,700 di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5aff6fbe09227183648753cc63710e8
https://doaj.org/article/df499c8fd96d49e28bfb321073fd8e1f
https://doaj.org/article/df499c8fd96d49e28bfb321073fd8e1f
Autor:
Su-Jie Zhu, Je-Luen Li, Pelin Ayaz, Yibing Shan, Peng Zhao, Casey H Zhang, Xin Huang, Xiao-E Yan, Cai-Hong Yun, Ya-Chuang Wu, Ling Liang, David E. Shaw, Hwan Geun Choi
Publikováno v:
Journal of medicinal chemistry. 63(15)
AZD9291 (Osimertinib) is highly effective in treating EGFR-mutated non-small-cell lung cancers (NSCLCs) with T790M-mediated drug resistance. Despite the remarkable success of AZD9291, its binding pose with EGFR T790M remains unclear. Here, we report
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0afa5d6f6cda310b4335c9a9e772cb59
https://pubmed.ncbi.nlm.nih.gov/32672461
https://pubmed.ncbi.nlm.nih.gov/32672461
Publikováno v:
Biophysical Journal. 102(7):1685-1691
Diffusion coefficient measurements are important for many biological and material investigations, such as studies of particle dynamics and kinetics, and size determinations. Among current measurement methods, single particle tracking (SPT) offers the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9a4a5a539a1da07e250f5716abefb08
Autor:
Douglas H. Adamson, Robert K. Prud'homme, Ahmed Abdala, Michael J. McAllister, Jun-Jun Liu, Je-Luen Li, Hannes C. Schniepp, Margarita Herrera-Alonso, David L. Milius, Ilhan A. Aksay, Roberto Car
Publikováno v:
Chemistry of Materials. 19:4396-4404
A detailed analysis of the thermal expansion mechanism of graphite oxide to produce functionalized graphene sheets is provided. Exfoliation takes place when the decomposition rate of the epoxy and hydroxyl sites of graphite oxide exceeds the diffusio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::529f7cb98340f0885c5d9c5486cef02b
https://doi.org/10.1021/cm0630800
https://doi.org/10.1021/cm0630800
Publikováno v:
Proceedings of the National Academy of Sciences. 104:2626-2630
We employ fully quantum-mechanical molecular dynamics simulations to evaluate the force between two methanes dissolved in water, as a model for hydrophobic association. A stable configuration is found near the methane–methane contact separation, wh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d966085582d63113743942f11fc13cc7
https://doi.org/10.1073/pnas.0610945104
https://doi.org/10.1073/pnas.0610945104
Publikováno v:
The Journal of Physical Chemistry B. 110:16624-16632
Orientational order of surfactant micelles and proteins on crystalline templates has been observed but, given that the template unit cell is significantly smaller than the characteristic size of the adsorbate, this order cannot be attributed to latti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee8df522ffb31980050fb4ed41f3cc06
https://doi.org/10.1021/jp062572x
https://doi.org/10.1021/jp062572x
Autor:
Steven L. Mielke, Shaoping Xiao, George C. Schatz, Rodney S. Ruoff, Sulin Zhang, Roberto Car, Diego Troya, Ted Belytschko, Je-Luen Li
Publikováno v:
Chemical Physics Letters. 390:413-420
We present quantum mechanical calculations using density functional theory and semiempirical methods, and molecular mechanics (MM) calculations with a Tersoff–Brenner potential that explore the role of vacancy defects in the fracture of carbon nano
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::26fe24a08ffd17979c11fa68063ce18c
https://doi.org/10.1016/j.cplett.2004.04.054
https://doi.org/10.1016/j.cplett.2004.04.054
Publikováno v:
Biophysical Journal. 112:313a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::53ece1c9734a9fa4aca6c0b288bf6bff
https://doi.org/10.1016/j.bpj.2016.11.1695
https://doi.org/10.1016/j.bpj.2016.11.1695
Autor:
Je-Luen Li, Michael C. DeSantis, Jonathan Kessler, Yan Mei Wang, Anthony P. Kovacs, Shawn H. DeCenzo, Shannon Kian Zareh
Publikováno v:
Biophysical Journal. 104(2)
We have developed a new single-molecule fluorescence imaging analysis method, SIMA, that improves the temporal resolution of single-molecule localization and tracking studies to millisecond timescales without compromising the nanometer range spatial
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::455d38bf064480e5e2c89aa61ecb1f3f