Zobrazeno 1 - 10
of 73
pro vyhledávání: '"Jingzhi Pu"'
Publikováno v:
Molecules, Vol 23, Iss 10, p 2652 (2018)
HlyB functions as an adenosine triphosphate (ATP)-binding cassette (ABC) transporter that enables bacteria to secrete toxins at the expense of ATP hydrolysis. Our previous work, based on potential energy profiles from combined quantum mechanical and
Externí odkaz:
https://doaj.org/article/9523f91eff87425790ac4f66af100257
Autor:
Xiaoliang, Pan, Richard, Van, Evgeny, Epifanovsky, Jian, Liu, Jingzhi, Pu, Kwangho, Nam, Yihan, Shao
Publikováno v:
The journal of physical chemistry. B.
Molecular dynamics (MD) simulations employing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::29f0c623715cb644a8df0dc9c76496f8
https://pubmed.ncbi.nlm.nih.gov/35653199
https://pubmed.ncbi.nlm.nih.gov/35653199
Autor:
Xiaoliang Pan, Snyder, Ryan, Jia-Ning Wang, Lander, Chance, Wickizer, Carly, Van, Richard, Chesney, Andrew, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao
Publikováno v:
Journal of Computational Chemistry; 4/15/2024, Vol. 45 Issue 10, p638-647, 10p
Autor:
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Publikováno v:
RSC Advances. 13:4565-4577
Here we investigated the use of machine learning (ML) techniques to “derive” an implicit solvent model based on the average solvent environment configurations from explicit solvent molecular dynamics (MD) simulations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e2e74d633b2df5ff1e102a6cecc793a
https://doi.org/10.1039/d2ra08180f
https://doi.org/10.1039/d2ra08180f
Autor:
Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao
Publikováno v:
The Journal of Physical Chemistry B. 126:4226-4235
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::153d817e5e3c5031c4cd0102872a9d7d
https://doi.org/10.1021/acs.jpcb.2c02262
https://doi.org/10.1021/acs.jpcb.2c02262
Publikováno v:
Physical Chemistry Chemical Physics. 24:25134-25143
In this machine-learning-facilitated method, Gaussian process regression (GPR) is used to predict energy and force corrections for a semiempirical QM/MM level to match with ab initio QM/MM results during MD-based free energy simulations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c92e6b6c9f55ae5a7b42354233e1af4d
https://doi.org/10.1039/d2cp02820d
https://doi.org/10.1039/d2cp02820d
Publikováno v:
J Chem Theory Comput
A major shortcoming of semiempirical (SE) molecular orbital methods is their severe underestimation of molecular polarizability compared with experimental and ab initio (AI) benchmark data. In a combined quantum mechanical and molecular mechanical (Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da95649a3409d3420b192e352e2841ca
https://doi.org/10.1021/acs.jctc.1c00567
https://doi.org/10.1021/acs.jctc.1c00567
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(41)
In combined quantum mechanical and molecular mechanical (QM/MM) free energy simulations, how to synthesize the accuracy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9e3b3e3185c1809e877f6b13f0c08bf1
https://pubmed.ncbi.nlm.nih.gov/36222412
https://pubmed.ncbi.nlm.nih.gov/36222412
Autor:
Ryan Snyder, Bryant Kim, Yihan Shao, Pedro Ojeda-May, Mellisa M. Hege, Seth Keeton, Jingzhi Pu, Mulpuri Nagaraju, Yan Zhou
Publikováno v:
J Chem Theory Comput
First-principles determination of free energy profiles for condensed-phase chemical reactions is hampered by the daunting costs associated with configurational sampling on ab initio quantum mechanical/molecular mechanical (AI/MM) potential energy sur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::071b95c01f007d4c029ff25209fa3a2e
https://doi.org/10.1021/acs.jctc.1c00245
https://doi.org/10.1021/acs.jctc.1c00245
Autor:
Yongming Deng, Ban Wang, Cristina Ascenzi Pettenuzzo, Jujhar Singh, Gavin Mccabe, Logan Clark, Ryan Young, Jingzhi Pu
Readily available and facilely tunable pyridine N-oxides have been developed as effective photoinduced hydrogen-atom-transfer (HAT) catalyst for site-selective C-H functionalizations of a broad range of C-H substrates, including unactivated al-kanes.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::31b697c6e890805c79d443f228c42d09
https://doi.org/10.26434/chemrxiv-2022-0rb4h
https://doi.org/10.26434/chemrxiv-2022-0rb4h
