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Pan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, Shao, Yihan (2019) Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. Physical Chemistry Chemical Physics, 21 (37). 20595-20605 doi:10.1039/c9cp02593f

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Reference TypeJournal (article/letter/editorial)
TitleAccelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching
JournalPhysical Chemistry Chemical Physics
AuthorsPan, XiaoliangAuthor
Li, PengfeiAuthor
Ho, JunmingAuthor
Pu, JingzhiAuthor
Mei, YeAuthor
Shao, YihanAuthor
Year2019Volume21
Issue37
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c9cp02593fSearch in ResearchGate
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Mindat Ref. ID4037771Long-form Identifiermindat:1:5:4037771:7
GUID0
Full ReferencePan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, Shao, Yihan (2019) Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. Physical Chemistry Chemical Physics, 21 (37). 20595-20605 doi:10.1039/c9cp02593f
Plain TextPan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, Shao, Yihan (2019) Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. Physical Chemistry Chemical Physics, 21 (37). 20595-20605 doi:10.1039/c9cp02593f
In(2019) Physical Chemistry Chemical Physics Vol. 21 (37) Royal Society of Chemistry (RSC)

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Snyder, Ryan, Kim, Bryant, Pan, Xiaoliang, Shao, Yihan, Pu, Jingzhi (2022) Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations. Physical Chemistry Chemical Physics, 24 (41) 25134-25143 doi:10.1039/d2cp02820d
Li, Pengfei, Liu, Fengjiao, Shao, Yihan, Mei, Ye (2019) Computational Insights into Endo/Exo Selectivity of the Diels–Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level. The Journal of Physical Chemistry B, 123 (24). 5131-5138 doi:10.1021/acs.jpcb.9b01989
Sun, Zhaoxi (2019) BAR-based multi-dimensional nonequilibrium pulling for indirect construction of QM/MM free energy landscapes: from semi-empirical to ab initio. Physical Chemistry Chemical Physics, 21 (39). 21942-21959 doi:10.1039/c9cp04113c
Xue, Yuanfei, Wang, Jia-Ning, Hu, Wenxin, Zheng, Jun, Li, Yongle, Pan, Xiaoliang, Mo, Yan, Shao, Yihan, Wang, Lu, Mei, Ye (2021) Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential. The Journal of Physical Chemistry A, 125 (50) 10677-10685 doi:10.1021/acs.jpca.1c07727
Snyder, Ryan, Kim, Bryant, Pan, Xiaoliang, Shao, Yihan, Pu, Jingzhi (2023) Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation. The Journal of Chemical Physics, 159 (5) AIP Publishing. doi:10.1063/5.0156327
Gourlay, M.D., Kendrick, J., Leusen, F.J.J. (2007) Conformational analysis of ephedrine using molecular mechanical, semi-empirical and ab initio quantum mechanical methods. Journal of Molecular Structure: THEOCHEM, 809. 11-20 doi:10.1016/j.theochem.2007.01.005
Yao, Songyuan, Van, Richard, Pan, Xiaoliang, Park, Ji Hwan, Mao, Yuezhi, Pu, Jingzhi, Mei, Ye, Shao, Yihan (2023) Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC Advances, 13 (7) 4565-4577 doi:10.1039/d2ra08180f
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Wang, Jia-Ning, Xue, Yuanfei, Li, Pengfei, Pan, Xiaoliang, Wang, Meiting, Shao, Yihan, Mo, Yan, Mei, Ye (2023) Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls. The Journal of Physical Chemistry Letters, 14 (20) 4866-4875 doi:10.1021/acs.jpclett.3c00671
Wang, Meiting, Li, Pengfei, Jia, Xiangyu, Liu, Wei, Shao, Yihan, Hu, Wenxin, Zheng, Jun, Brooks, Bernard R., Mei, Ye (2017) Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level. Journal of Chemical Information and Modeling, 57 (10) 2476-2489 doi:10.1021/acs.jcim.7b00001
Freed, Karl F. (1972) Towards an ab initio determinition of all the parameters which appear in semi-empirical quantum chemical theories. Chemical Physics Letters, 15. 331-336 doi:10.1016/0009-2614(72)80182-9
 
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