A. S. Rustenburg
A. S. Rustenburg
Weill Cornell Graduate School
Geverifieerd e-mailadres voor med.cornell.edu
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Geciteerd door
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
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
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
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
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
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
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), 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
S 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
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Artikelen 1–20