Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Junhan Chang"'
Publikováno v:
Nature Computational Science. 2:20-29
Enhanced sampling methods such as metadynamics and umbrella sampling have become essential tools for exploring the configuration space of molecules and materials. At the same time, they have long faced a number of issues such as the inefficiency when
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6606f03687349bfd12f968f4aa32f3c1
https://doi.org/10.1038/s43588-021-00173-1
https://doi.org/10.1038/s43588-021-00173-1
Autor:
Xinyan Wang, Jichen Li, Lan Yang, Feiyang Chen, Yingze Wang, Junhan Chang, Junmin Chen, Linfeng Zhang, Kuang Yu
In the simulation of molecular systems, the underlying force field (FF) model plays an extremely important role, determining the reliability of the simulation. However, the quality of the state-of-the-art molecular force fields is still unsatisfactor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4066d1aeaf7152780ce0a825c9199c77
https://doi.org/10.26434/chemrxiv-2022-2c7gv
https://doi.org/10.26434/chemrxiv-2022-2c7gv
Autor:
Xu Han, Zhen Zhang, Yi Isaac Yang, Maodong Li, Lijiang Yang, Jun Zhang, Yi Qin Gao, Yao-Kun Lei, Junhan Chang
Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in molecular mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b5656269839d1e442a4d39f192b32af
http://arxiv.org/abs/2004.13011
http://arxiv.org/abs/2004.13011
Autor:
Jun Zhang, Yao-Kun Lei, Zhen Zhang, Junhan Chang, Maodong Li, Xu Han, Lijiang Yang, Yi Isaac Yang, Yi Qin Gao
Publikováno v:
Journal of Physical Chemistry A; 8/27/2020, Vol. 124 Issue 34, p6745-6763, 19p