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The journal of physical chemistry. B, ISSN 1520-6106, 05/2015, Volume 119, Issue 40, pp. 12912 - 12920
J. Phys. Chem. B, 2015, 119 (40), pp 12912-12920 Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these... 
Physics - Chemical Physics
Journal Article
Nature chemical biology, ISSN 1552-4450, 5/2017, Volume 13, Issue 5, pp. 494 - 500
The metabolite 2-hydroxyglutarate (2HG) can be produced as either a D(R)- or L(S)- enantiomer, each of which inhibits alpha-ketoglutarate (αKG)-dependent... 
microenvironment | metabolite | stem cell | epigenetic | acidosis | tumor | stroma | oncometabolite
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, pp. 1117 - 1138
Determining the net charge and protonation states populated by a small molecule in an environment of interest or the cost of altering those protonation states... 
microscopic pKa | macroscopic protonation state | microscopic protonation state | spectrophotometric pKa measurement | macroscopic pKa | acid dissociation constants | blind prediction challenge | SAMPL
Journal Article
Cancer Research, ISSN 0008-5472, 08/2015, Volume 75, Issue 15 Supplement, pp. SY43-01 - SY43-01
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, pp. 1117 - 1138
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2012, Volume 8, Issue 10, pp. 3839 - 3853
Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results.... 
FLUCTUATING CHARGE | EMPIRICAL FORCE-FIELD | POTENTIAL FUNCTION | ELECTRONIC POLARIZATION | STATIC DIELECTRIC-CONSTANT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | DIPOLE INTERACTION | CHEMISTRY, PHYSICAL | CLASSICAL DRUDE OSCILLATORS | COMPUTER-SIMULATIONS | MOLECULAR-DYNAMICS SIMULATIONS
Journal Article
Journal of cheminformatics, ISSN 1758-2946, 11/2017, Volume 9, Issue 1, pp. 1 - 13
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, p. 1117
(6) 0000 0001 2260 0793, grid.417993.1, Analytical Research & Development, MRL, Merck & Co., Inc., MRL, 126 East Lincoln Avenue, Rahway, NJ, 07065, USA 
Measurement | Membrane lipids | Analysis | Protein binding
Journal Article
Nature, ISSN 0028-0836, 07/2018, Volume 559, Issue 7712, pp. 125 - 129
Somatic mutations in the isocitrate dehydrogenase 2 gene (IDH2) contribute to the pathogenesis of acute myeloid leukaemia (AML) through the production of the... 
LUNG-CANCER | CELLS | GEFITINIB | MUTANT IDH2 | MULTIDISCIPLINARY SCIENCES | ACUTE MYELOID-LEUKEMIA | DIFFERENTIATION | (R)-2-HYDROXYGLUTARATE | ENASIDENIB | Triazines - therapeutic use | Humans | Glutarates - blood | Isocitrate Dehydrogenase - antagonists & inhibitors | Aminopyridines - chemistry | Aminopyridines - therapeutic use | Enzyme Inhibitors - chemistry | HEK293 Cells | Protein Multimerization - genetics | Leukemia, Myeloid, Acute - drug therapy | Female | Triazines - chemistry | Mutant Proteins - antagonists & inhibitors | Allosteric Site - genetics | Triazines - pharmacology | Allosteric Site - drug effects | Mice, Inbred C57BL | Enzyme Inhibitors - pharmacology | Mutant Proteins - genetics | Models, Molecular | Isocitrate Dehydrogenase - genetics | Leukemia, Myeloid, Acute - blood | Enzyme Inhibitors - therapeutic use | Disease Progression | Isoleucine - genetics | Drug Resistance, Neoplasm - genetics | Animals | Aminopyridines - pharmacology | Alleles | Glutamine - genetics | Glutarates - metabolism | Mice | Mutation | Clinical Trials, Phase I as Topic | Clinical Trials, Phase II as Topic | Drug Resistance, Neoplasm - drug effects | Leukemia, Myeloid, Acute - genetics | Antimitotic agents | Pharmaceutical research | Research | Drug resistance | Antineoplastic agents | Glutamine | Plasma | Pathogenesis | Leukemia | Lung cancer | Cloning | Neutrophils | Kinases | Cancer therapies | Patients | Proteins | Disease resistance | Allosteric properties | Inhibitors | Bone marrow | Dimers | Inhibition | Target acquisition | Isocitrate dehydrogenase | Isoleucine | Neutropenia | AG-120 | cancer metabolism | leukemia | AG-221 | metabolite | enasidenib | epigenetic | IDH1 | IDH2 | glioma | ivosidenib
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2016, Volume 12, Issue 5, pp. 2373 - 2387
Journal Article
Biophysical Journal, ISSN 0006-3495, 01/2015, Volume 108, Issue 2, pp. 182a - 183a
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 11/2016, Volume 30, Issue 11, pp. 945 - 958
Journal Article