Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Lieyang Chen"'
Autor:
Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J Dickson, Jose S Duca, Viktor Hornak, David R Koes, Tom Kurtzman
Publikováno v:
PLoS ONE, Vol 14, Iss 8, p e0220113 (2019)
Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliab
Externí odkaz:
https://doaj.org/article/1b18d4982db141da83dc26f8ff936f75
Publikováno v:
Phys Chem Chem Phys
Understanding the physical forces underlying receptor–ligand binding requires robust methods for analyzing the binding thermodynamics. In end-point binding free energy methods the binding free energy is naturally decomposable into physically intuit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b166fd2ef6dc3d5e4d45f4cd06a519bf
https://europepmc.org/articles/PMC9044818/
https://europepmc.org/articles/PMC9044818/
Autor:
Andrew C. Simmonett, Nanjie Deng, Daniel R. Roe, Lieyang Chen, Anthony Cruz, Tom Kurtzman, Lauren Wickstrom
Publikováno v:
J Chem Theory Comput
Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic end-state calculations. However, differences in how long-range non-bonded i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93b66ed65f60e29117f95f6a92944ccc
https://doi.org/10.26434/chemrxiv.13140011.v1
https://doi.org/10.26434/chemrxiv.13140011.v1
Autor:
Lieyang Chen, Anthony Cruz, Mossa Ghattas, Yeonji Ji, Daniel J. McKay, Kunhui Huang, Brian Olson, Tom Kurtzman
Publikováno v:
ChemRxiv
Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design
SARS-CoV-2 recently jumped species and rapidly spread via human-to-human transmission to cause a global outbreak of COVID-19. The lack of effective vaccine combined with the severity of the disease necessitates attempts to develop small molecule drug
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c0945bbf3bbca5e6f6e49bc6eb2b812
https://doi.org/10.26434/chemrxiv.12275705
https://doi.org/10.26434/chemrxiv.12275705
Autor:
Tom Kurtzman, José S. Duca, Callum J. Dickson, David Ryan Koes, Steven Ramsey, Lieyang Chen, Anthony Cruz, Viktor Hornak
Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::798176a7370393047999e5e0b30cab0b
https://doi.org/10.26434/chemrxiv.7886165.v1
https://doi.org/10.26434/chemrxiv.7886165.v1
Autor:
Rong-Bing Guo, Serge Y. Fuchs, Yuliya V. Katlinskaya, Haineng Xu, Kanstantsin V. Katlinski, Xinyuan Liu, Shuai Wu, Lieyang Chen, Fang Xianlong, Kangjian Zhang, Jing Xiao, Xiao-Fei Yin, Xi Jun Liu, Da-Cheng Wang, Hui-Ling Li, Liang Chu, Yuan-Qin Yang, Guang-Wen Wei, Yan-Ni Xu, Sujing Yuan
Purpose: Antiproliferative, antiviral, and immunomodulatory activities of endogenous type I IFNs (IFN1) prompt the design of recombinant IFN1 for therapeutic purposes. However, most of the designed IFNs exhibited suboptimal therapeutic efficacies aga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd92768b7d1f5508d47610f6222e352a
https://europepmc.org/articles/PMC5373932/
https://europepmc.org/articles/PMC5373932/
Publikováno v:
Human cell. 27(4)
Hepatocellular carcinoma (HCC) has particularly high incidence rate in Asia and its resistance to the chemotherapeutic drugs and cell death make it intractable. Vaccinia virus (VV) is a potential vehicle and has been widely used in cancer therapy. SM