Search Page
Save citations to file
Email citations
Send citations to clipboard
Add to Collections
Add to My Bibliography
Create a file for external citation management software
Your saved search
Your RSS Feed
Filters
Results by year
Table representation of search results timeline featuring number of search results per year.
Year | Number of Results |
---|---|
2019 | 1 |
2021 | 2 |
2022 | 1 |
2024 | 0 |
Search Results
4 results
Results by year
Filters applied: . Clear all
Page 1
Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian.
J Phys Chem B. 2022 Jun 2:10.1021/acs.jpcb.2c02262. doi: 10.1021/acs.jpcb.2c02262. Online ahead of print.
J Phys Chem B. 2022.
PMID: 35653199
Free PMC article.
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.
Pan X, Yang J, Van R, Epifanovsky E, Ho J, Huang J, Pu J, Mei Y, Nam K, Shao Y.
Pan X, et al.
J Chem Theory Comput. 2021 Sep 14;17(9):5745-5758. doi: 10.1021/acs.jctc.1c00565. Epub 2021 Sep 1.
J Chem Theory Comput. 2021.
PMID: 34468138
Free PMC article.
Item in Clipboard
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
Pan X, Nam K, Epifanovsky E, Simmonett AC, Rosta E, Shao Y.
Pan X, et al.
J Chem Phys. 2021 Jan 14;154(2):024115. doi: 10.1063/5.0038120.
J Chem Phys. 2021.
PMID: 33445891
Free PMC article.
Item in Clipboard
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.
Pan X, Li P, Ho J, Pu J, Mei Y, Shao Y.
Pan X, et al.
Phys Chem Chem Phys. 2019 Oct 7;21(37):20595-20605. doi: 10.1039/c9cp02593f. Epub 2019 Sep 11.
Phys Chem Chem Phys. 2019.
PMID: 31508625
Free PMC article.
Item in Clipboard
Cite
Cite