| Hypoxia induces production of L-2-hydroxyglutarate AM Intlekofer, RG Dematteo, S Venneti, LWS Finley, C Lu, AR Judkins, ... Cell metabolism 22 (2), 304-311, 2015 | 415 | 2015 |
| Acquired resistance to IDH inhibition through trans or cis dimer-interface mutations AM Intlekofer, AH Shih, B Wang, A Nazir, AS Rustenburg, SK Albanese, ... Nature 559 (7712), 125-129, 2018 | 223 | 2018 |
| L-2-Hydroxyglutarate production arises from noncanonical enzyme function at acidic pH AM Intlekofer, B Wang, H Liu, H Shah, C Carmona-Fontaine, ... Nature chemical biology 13 (5), 494-500, 2017 | 203 | 2017 |
| Binding modes of ligands using enhanced sampling (BLUES): rapid decorrelation of ligand binding modes via nonequilibrium candidate Monte Carlo SC Gill, NM Lim, PB Grinaway, AS Rustenburg, J Fass, GA Ross, ... The Journal of Physical Chemistry B 122 (21), 5579-5598, 2018 | 64 | 2018 |
| Biomolecular simulations under realistic macroscopic salt conditions GA Ross, AS Rustenburg, PB Grinaway, J Fass, JD Chodera The Journal of Physical Chemistry B 122 (21), 5466-5486, 2018 | 53 | 2018 |
| Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge AS Rustenburg, J Dancer, B Lin, JA Feng, DF Ortwine, DL Mobley, ... Journal of computer-aided molecular design 30, 945-958, 2016 | 50 | 2016 |
| pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments M Işık, D Levorse, AS Rustenburg, IE Ndukwe, H Wang, X Wang, ... Journal of computer-aided molecular design 32, 1117-1138, 2018 | 40 | 2018 |
| Toward automated benchmarking of atomistic force fields: Neat liquid densities and static dielectric constants from the ThermoML data archive KA Beauchamp, JM Behr, AS Rustenburg, CI Bayly, K Kroenlein, ... The Journal of Physical Chemistry B 119 (40), 12912-12920, 2015 | 34 | 2015 |
| Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions M Işık, AS Rustenburg, A Rizzi, MR Gunner, DL Mobley, JD Chodera Journal of computer-aided molecular design 35 (2), 131-166, 2021 | 22 | 2021 |
| Bayesian analysis of isothermal titration calorimetry for binding thermodynamics TH Nguyen, AS Rustenburg, SG Krimmer, H Zhang, JD Clark, PA Novick, ... PLoS One 13 (9), e0203224, 2018 | 21 | 2018 |
| QM/MM-based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation CR Vosmeer, AS Rustenburg, JE Rice, HW Horn, WC Swope, DP Geerke Journal of chemical theory and computation 8 (10), 3839-3853, 2012 | 21 | 2012 |
| Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states MR Gunner, T Murakami, AS Rustenburg, M Işık, JD Chodera Journal of computer-aided molecular design 34, 561-573, 2020 | 18 | 2020 |
| To polarize or not to polarize? Charge-on-spring versus kbff models for water and methanol bulk and vapor–liquid interfacial mixtures EA Ploetz, AS Rustenburg, DP Geerke, PE Smith Journal of Chemical Theory and Computation 12 (5), 2373-2387, 2016 | 15 | 2016 |
| eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations L Capoferri, M van Dijk, AS Rustenburg, TA Wassenaar, DP Kooi, EA Rifai, ... Journal of cheminformatics 9 (1), 1-13, 2017 | 9 | 2017 |
| Quantifying Protonation State Effects in Protein-ligand Interaction AS Rustenburg Weill Medical College of Cornell University, 2019 | | 2019 |
| Abstract SY43-01: Stereochemistry matters: L-2HG as a tumor response to hypoxia CB Thompson, AM Intlekofer, RG Dematteo, S Venneti, LWS Finley, C Lu, ... Cancer Research 75 (15_Supplement), SY43-01-SY43-01, 2015 | | 2015 |
| Benchmarking and Optimizing Atomistic Forcefields with Density Measurements KA Beauchamp, JM Behr, PB Grinaway, AS Rustenburg, JD Chodera Biophysical Journal 108 (2), 182a-183a, 2015 | | 2015 |
| Developing High-Throughput Fluorescence-Based Assays for Measuring Kinase Inhibitor Free Energies of Binding SM Hanson, JH Prinz, JM Behr, PB Grinaway, AS Rustenburg, ... Biophysical Journal 108 (2), 357a, 2015 | | 2015 |
| Content Types M Gill, NM Lim, P Grinaway, AS Rustenburg, J Fass, G Ross, JD Chodera, ... | | |
| Drug Resistance AM Intlekofer, AH Shih, B Wang, A Nazir, AS Rustenburg, SK Albanese | | |
John D. ChoderaMemorial Sloan-Kettering Cancer CenterVerified email at mskcc.org
