A. S. Rustenburg
A. S. Rustenburg
Weill Cornell Graduate School
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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
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
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
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
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
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
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
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
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
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
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
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
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
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, 1-13, 2017
Quantifying Protonation State Effects in Protein-ligand Interaction
AS Rustenburg
Weill Medical College of Cornell University, 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
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
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
Content Types
BS Gill, Z Wang, S Park, GS Gautam, JN Chotard, L Croguennec, ...
Drug Resistance
AM Intlekofer, AH Shih, B Wang, A Nazir, AS Rustenburg, SK Albanese
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Articles 1–20