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Table representation of search results timeline featuring number of search results per year.
Year | Number of Results |
---|---|
2018 | 4 |
2019 | 1 |
2021 | 1 |
2022 | 2 |
2024 | 0 |
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7 results
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Page 1
End-to-end differentiable construction of molecular mechanics force fields.
Chem Sci. 2022 Sep 8;13(41):12016-12033. doi: 10.1039/d2sc02739a. eCollection 2022 Oct 26.
Chem Sci. 2022.
PMID: 36349096
Free PMC article.
Biomolecular Simulations under Realistic Macroscopic Salt Conditions.
Ross GA, Rustenburg AS, Grinaway PB, Fass J, Chodera JD.
Ross GA, et al. Among authors: fass j.
J Phys Chem B. 2018 May 31;122(21):5466-5486. doi: 10.1021/acs.jpcb.7b11734.
J Phys Chem B. 2018.
PMID: 29649876
Free PMC article.
Item in Clipboard
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models.
Madin OC, Boothroyd S, Messerly RA, Fass J, Chodera JD, Shirts MR.
Madin OC, et al. Among authors: fass j.
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.
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Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution.
Wieder M, Fass J, Chodera JD.
Wieder M, et al. Among authors: fass j.
Chem Sci. 2021 Jul 19;12(34):11364-11381. doi: 10.1039/d1sc01185e. eCollection 2021 Sep 1.
Chem Sci. 2021.
PMID: 34567495
Free PMC article.
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Toward Learned Chemical Perception of Force Field Typing Rules.
Zanette C, Bannan CC, Bayly CI, Fass J, Gilson MK, Shirts MR, Chodera JD, Mobley DL.
Zanette C, et al. Among authors: fass j.
J Chem Theory Comput. 2019 Jan 8;15(1):402-423. doi: 10.1021/acs.jctc.8b00821. Epub 2018 Dec 24.
J Chem Theory Comput. 2019.
PMID: 30512951
Free PMC article.
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Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems.
Fass J, Sivak DA, Crooks GE, Beauchamp KA, Leimkuhler B, Chodera JD.
Fass J, et al.
Entropy (Basel). 2018 May;20(5):318. doi: 10.3390/e20050318. Epub 2018 Apr 26.
Entropy (Basel). 2018.
PMID: 30393452
Free PMC article.
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Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo.
Gill SC, Lim NM, Grinaway PB, Rustenburg AS, Fass J, Ross GA, Chodera JD, Mobley DL.
Gill SC, et al. Among authors: fass j.
J Phys Chem B. 2018 May 31;122(21):5579-5598. doi: 10.1021/acs.jpcb.7b11820. Epub 2018 Mar 12.
J Phys Chem B. 2018.
PMID: 29486559
Free PMC article.
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