MacCallum JL - Search Results

1

Hybrid computational methods combining experimental information with molecular dynamics.

Mondal A, Lenz S, MacCallum JL, Perez A. Mondal A, et al. Among authors: maccallum jl. Curr Opin Struct Biol. 2023 Aug;81:102609. doi: 10.1016/j.sbi.2023.102609. Epub 2023 May 22. Curr Opin Struct Biol. 2023. PMID: 37224642 Review.

2

Molecular view of cholesterol flip-flop and chemical potential in different membrane environments.

Bennett WF, MacCallum JL, Hinner MJ, Marrink SJ, Tieleman DP. Bennett WF, et al. Among authors: maccallum jl. J Am Chem Soc. 2009 Sep 9;131(35):12714-20. doi: 10.1021/ja903529f. J Am Chem Soc. 2009. PMID: 19673519 Free article.

3

Machine Learning in Complex Organic Mixtures: Applying Domain Knowledge Allows for Meaningful Performance with Small Data Sets.

Le K, Radović JR, MacCallum JL, Larter SR, Van Humbeck JF. Le K, et al. Among authors: maccallum jl. J Am Chem Soc. 2024 Aug 14;146(32):22563-22569. doi: 10.1021/jacs.4c06595. Epub 2024 Jul 31. J Am Chem Soc. 2024. PMID: 39082215

4

From Inhibition to Degradation: Targeting the Antiapoptotic Protein Myeloid Cell Leukemia 1 (MCL1).

Papatzimas JW, Gorobets E, Maity R, Muniyat MI, MacCallum JL, Neri P, Bahlis NJ, Derksen DJ. Papatzimas JW, et al. Among authors: maccallum jl. J Med Chem. 2019 Jun 13;62(11):5522-5540. doi: 10.1021/acs.jmedchem.9b00455. Epub 2019 Jun 4. J Med Chem. 2019. PMID: 31117518

5

Assessment of protein structure refinement in CASP9.

MacCallum JL, Pérez A, Schnieders MJ, Hua L, Jacobson MP, Dill KA. MacCallum JL, et al. Proteins. 2011;79 Suppl 10(Suppl 10):74-90. doi: 10.1002/prot.23131. Epub 2011 Aug 30. Proteins. 2011. PMID: 22069034 Free PMC article.

6

Computing the relative stabilities and the per-residue components in protein conformational changes.

Roy A, Perez A, Dill KA, Maccallum JL. Roy A, et al. Among authors: maccallum jl. Structure. 2014 Jan 7;22(1):168-75. doi: 10.1016/j.str.2013.10.015. Epub 2013 Dec 5. Structure. 2014. PMID: 24316402 Free PMC article.

7

FlexE: Using elastic network models to compare models of protein structure.

Perez A, Yang Z, Bahar I, Dill KA, MacCallum JL. Perez A, et al. Among authors: maccallum jl. J Chem Theory Comput. 2012 Oct 9;8(10):3985-3991. doi: 10.1021/ct300148f. J Chem Theory Comput. 2012. PMID: 25530735 Free PMC article.

8

Determining protein structures by combining semireliable data with atomistic physical models by Bayesian inference.

MacCallum JL, Perez A, Dill KA. MacCallum JL, et al. Proc Natl Acad Sci U S A. 2015 Jun 2;112(22):6985-90. doi: 10.1073/pnas.1506788112. Epub 2015 May 18. Proc Natl Acad Sci U S A. 2015. PMID: 26038552 Free PMC article.

9

Accelerating molecular simulations of proteins using Bayesian inference on weak information.

Perez A, MacCallum JL, Dill KA. Perez A, et al. Among authors: maccallum jl. Proc Natl Acad Sci U S A. 2015 Sep 22;112(38):11846-51. doi: 10.1073/pnas.1515561112. Epub 2015 Sep 8. Proc Natl Acad Sci U S A. 2015. PMID: 26351667 Free PMC article.

10

Grid-based backbone correction to the ff12SB protein force field for implicit-solvent simulations.

Perez A, MacCallum JL, Brini E, Simmerling C, Dill KA. Perez A, et al. Among authors: maccallum jl. J Chem Theory Comput. 2015 Oct 13;11(10):4770-9. doi: 10.1021/acs.jctc.5b00662. Epub 2015 Sep 17. J Chem Theory Comput. 2015. PMID: 26574266 Free PMC article.

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