Rustenburg AS - Search Results

1

L-2-Hydroxyglutarate production arises from noncanonical enzyme function at acidic pH.

Intlekofer AM, Wang B, Liu H, Shah H, Carmona-Fontaine C, Rustenburg AS, Salah S, Gunner MR, Chodera JD, Cross JR, Thompson CB. Intlekofer AM, et al. Among authors: rustenburg as. Nat Chem Biol. 2017 May;13(5):494-500. doi: 10.1038/nchembio.2307. Epub 2017 Mar 6. Nat Chem Biol. 2017. PMID: 28263965 Free PMC article.

2

Hypoxia Induces Production of L-2-Hydroxyglutarate.

Intlekofer AM, Dematteo RG, Venneti S, Finley LW, Lu C, Judkins AR, Rustenburg AS, Grinaway PB, Chodera JD, Cross JR, Thompson CB. Intlekofer AM, et al. Among authors: rustenburg as. Cell Metab. 2015 Aug 4;22(2):304-11. doi: 10.1016/j.cmet.2015.06.023. Epub 2015 Jul 23. Cell Metab. 2015. PMID: 26212717 Free PMC article.

3

Acquired resistance to IDH inhibition through trans or cis dimer-interface mutations.

Intlekofer AM, Shih AH, Wang B, Nazir A, Rustenburg AS, Albanese SK, Patel M, Famulare C, Correa FM, Takemoto N, Durani V, Liu H, Taylor J, Farnoud N, Papaemmanuil E, Cross JR, Tallman MS, Arcila ME, Roshal M, Petsko GA, Wu B, Choe S, Konteatis ZD, Biller SA, Chodera JD, Thompson CB, Levine RL, Stein EM. Intlekofer AM, et al. Among authors: rustenburg as. Nature. 2018 Jul;559(7712):125-129. doi: 10.1038/s41586-018-0251-7. Epub 2018 Jun 27. Nature. 2018. PMID: 29950729 Free PMC article.

4

Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states.

Gunner MR, Murakami T, Rustenburg AS, Işık M, Chodera JD. Gunner MR, et al. Among authors: rustenburg as. J Comput Aided Mol Des. 2020 May;34(5):561-573. doi: 10.1007/s10822-020-00280-7. Epub 2020 Feb 12. J Comput Aided Mol Des. 2020. PMID: 32052350 Free PMC article.

5

Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.

Rustenburg AS, Dancer J, Lin B, Feng JA, Ortwine DF, Mobley DL, Chodera JD. Rustenburg AS, et al. J Comput Aided Mol Des. 2016 Nov;30(11):945-958. doi: 10.1007/s10822-016-9971-7. Epub 2016 Oct 7. J Comput Aided Mol Des. 2016. PMID: 27718028 Free PMC article.

6

Overview of the SAMPL6 pK_a challenge: evaluating small molecule microscopic and macroscopic pK_a predictions.

Işık M, Rustenburg AS, Rizzi A, Gunner MR, Mobley DL, Chodera JD. Işık M, et al. Among authors: rustenburg as. J Comput Aided Mol Des. 2021 Feb;35(2):131-166. doi: 10.1007/s10822-020-00362-6. Epub 2021 Jan 4. J Comput Aided Mol Des. 2021. PMID: 33394238 Free PMC article.

7

Biomolecular Simulations under Realistic Macroscopic Salt Conditions.

Ross GA, Rustenburg AS, Grinaway PB, Fass J, Chodera JD. Ross GA, et al. Among authors: rustenburg as. 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.

8

Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive.

Beauchamp KA, Behr JM, Rustenburg AS, Bayly CI, Kroenlein K, Chodera JD. Beauchamp KA, et al. Among authors: rustenburg as. J Phys Chem B. 2015 Oct 8;119(40):12912-20. doi: 10.1021/acs.jpcb.5b06703. Epub 2015 Sep 29. J Phys Chem B. 2015. PMID: 26339862 Free PMC article.

9

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: rustenburg as. 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.

10

pK_a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

Işık M, Levorse D, Rustenburg AS, Ndukwe IE, Wang H, Wang X, Reibarkh M, Martin GE, Makarov AA, Mobley DL, Rhodes T, Chodera JD. Işık M, et al. Among authors: rustenburg as. J Comput Aided Mol Des. 2018 Oct;32(10):1117-1138. doi: 10.1007/s10822-018-0168-0. Epub 2018 Nov 7. J Comput Aided Mol Des. 2018. PMID: 30406372 Free PMC article.

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