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
Search Results
4 results
Filters applied: . Clear all
Results are displayed in a computed author sort order.
The Results By Year timeline is not available.
Page 1
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models.
J Chem Inf Model. 2022 Feb 28;62(4):874-889. doi: 10.1021/acs.jcim.1c00829. Epub 2022 Feb 7.
J Chem Inf Model. 2022.
PMID: 35129974
Free PMC article.
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties.
Boothroyd S, Madin OC, Mobley DL, Wang LP, Chodera JD, Shirts MR.
Boothroyd S, et al. Among authors: madin oc.
J Chem Theory Comput. 2022 Jun 14;18(6):3577-3592. doi: 10.1021/acs.jctc.1c01268. Epub 2022 May 9.
J Chem Theory Comput. 2022.
PMID: 35533269
Free PMC article.
Item in Clipboard
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.
Boothroyd S, Behara PK, Madin OC, Hahn DF, Jang H, Gapsys V, Wagner JR, Horton JT, Dotson DL, Thompson MW, Maat J, Gokey T, Wang LP, Cole DJ, Gilson MK, Chodera JD, Bayly CI, Shirts MR, Mobley DL.
Boothroyd S, et al. Among authors: madin oc.
J Chem Theory Comput. 2023 Jun 13;19(11):3251-3275. doi: 10.1021/acs.jctc.3c00039. Epub 2023 May 11.
J Chem Theory Comput. 2023.
PMID: 37167319
Free PMC article.
Item in Clipboard
Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters.
Madin OC, Shirts MR.
Madin OC, et al.
Digit Discov. 2023 May 5;2(3):828-847. doi: 10.1039/d2dd00138a. eCollection 2023 Jun 12.
Digit Discov. 2023.
PMID: 37312680
Free PMC article.
Item in Clipboard
Cite
Cite