Acquired resistance to IDH inhibition through trans or cis dimer-interface mutations von Intlekofer, Andrew M., Shih, Alan H., Wang, Bo, Nazir, Abbas, Rustenburg, Ariën S., Albanese, Steven K., Patel, Minal, Famulare, Christopher, Correa, Fabian M., Takemoto, Naofumi, Durani, Vidushi, Liu, Hui, Taylor, Justin, Farnoud, Noushin, Papaemmanuil, Elli, Cross, Justin R., Tallman, Martin S., Arcila, Maria E., Roshal, Mikhail, Petsko, Gregory A., Wu, Bin, Choe, Sung, Konteatis, Zenon D., Biller, Scott A., Chodera, John D., Thompson, Craig B., Levine, Ross L., Stein, Eytan M.

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Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states von Gunner, M. R., Murakami, Taichi, Rustenburg, Ariën S., Işık, Mehtap, Chodera, John D.

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Biomolecular Simulations under Realistic Macroscopic Salt Conditions von Ross, Gregory A, Rustenburg, Ariën S, Grinaway, Patrick B, Fass, Josh, Chodera, John D

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L-2-Hydroxyglutarate production arises from noncanonical enzyme function at acidic pH von Intlekofer, Andrew M, Wang, Bo, Liu, Hui, Shah, Hardik, Carmona-Fontaine, Carlos, Rustenburg, Ariën S, Salah, Salah, Gunner, M R, Chodera, John D, Cross, Justin R, Thompson, Craig B

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Hypoxia Induces Production of L-2-Hydroxyglutarate von Intlekofer, Andrew M., Dematteo, Raymond G., Venneti, Sriram, Finley, Lydia W.S., Lu, Chao, Judkins, Alexander R., Rustenburg, Ariën S., Grinaway, Patrick B., Chodera, John D., Cross, Justin R., Thompson, Craig B.

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Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo von Gill, Samuel C, Lim, Nathan M, Grinaway, Patrick B, Rustenburg, Ariën S, Fass, Josh, Ross, Gregory A, Chodera, John D, Mobley, David L

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Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions von Işık, Mehtap, Rustenburg, Ariën S., Rizzi, Andrea, Gunner, M. R., Mobley, David L., Chodera, John D.

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Overview of the SAMPL6 pK a challenge: evaluating small molecule microscopic and macroscopic pK a predictions von Işık, Mehtap, Rustenburg, Ariën S, Rizzi, Andrea, Gunner, M R, Mobley, David L, Chodera, John D

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Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive von Beauchamp, Kyle A, Behr, Julie M, Rustenburg, Ariën S, Bayly, Christopher I, Kroenlein, Kenneth, Chodera, John D

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Bayesian analysis of isothermal titration calorimetry for binding thermodynamics von Nguyen, Trung Hai, Rustenburg, Ariën S, Krimmer, Stefan G, Zhang, Hexi, Clark, John D, Novick, Paul A, Branson, Kim, Pande, Vijay S, Chodera, John D, Minh, David D L

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To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor–Liquid Interfacial Mixtures von Ploetz, Elizabeth A, Rustenburg, Ariën S, Geerke, Daan P, Smith, Paul E

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pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments von Işık, Mehtap, Levorse, Dorothy, Rustenburg, Ariën S., Ndukwe, Ikenna E., Wang, Heather, Wang, Xiao, Reibarkh, Mikhail, Martin, Gary E., Makarov, Alexey A., Mobley, David L., Rhodes, Timothy, Chodera, John D.

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Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge von Rustenburg, Ariën S., Dancer, Justin, Lin, Baiwei, Feng, Jianwen A., Ortwine, Daniel F., Mobley, David L., Chodera, John D.

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QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular Simulation von Vosmeer, C. Ruben, Rustenburg, Ariën S, Rice, Julia E, Horn, Hans W, Swope, William C, Geerke, Daan P

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eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations von Capoferri, Luigi, van Dijk, Marc, Rustenburg, Ariën S., Wassenaar, Tsjerk A., Kooi, Derk P., Rifai, Eko A., Vermeulen, Nico P. E., Geerke, Daan P.

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Standard state free energies, not pK(a)s, are ideal for describing small molecule protonation and tautomeric states von Gunner, M. R., Murakami, Taichi, Rustenburg, Arien S., Isik, Mehtap, Chodera, John D.

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pK a  measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments von Işık, Mehtap, Levorse, Dorothy, Rustenburg, Ariën S, Ndukwe, Ikenna E, Wang, Heather, Wang, Xiao, Reibarkh, Mikhail, Martin, Gary E, Makarov, Alexey A, Mobley, David L, Rhodes, Timothy, Chodera, John D

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Towards Automated Benchmarking of Atomistic Forcefields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive von Beauchamp, Kyle A., Behr, Julie M., Rustenburg, Ariën S., Bayly, Christopher I., Kroenlein, Kenneth, Chodera, John D.

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L-2-hydroxyglutarate production arises from non-canonical enzyme function at acidic pH von Intlekofer, Andrew M., Wang, Bo, Liu, Hui, Shah, Hardik, Carmona-Fontaine, Carlos, Rustenburg, Ariën S., Salah, Salah, Gunner, M. R., Chodera, John D., Cross, Justin R., Thompson, Craig B.

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Abstract SY43-01: Stereochemistry matters: L-2HG as a tumor response to hypoxia von Thompson, Craig B., Intlekofer, Andrew M., Dematteo, Raymond G., Venneti, Sriram, Finley, Lydia W. S., Lu, Chao, Rustenburg, Ariën S., Grinaway, Patrick B., Chodera, John D., Cross, Justin R., Judkins, Alexander R.

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