Data Scientist
Data Scientist

Biography

C. Mark Maupin is a data scientist in the Nuclear, Chemical, and Biological Technologies Division of the National Security Directorate at Pacific Northwest National Laboratory (PNNL). He earned his PhD from the University of Utah in physical chemistry under the guidance of Gregory A. Voth. In 2010, after two years of postdoctoral research in which he studied interfacial phenomena using ab initio molecular dynamics, he accepted an appointment at the Colorado School of Mines (CSM). His independently funded research group at CSM studied various topics, including ligand-gated ion channels, proton-conducting membranes, ionic liquids, and cellulase enzymes. In 2017, he pursued research interests in industry and began work at Procter & Gamble (P&G) in corporate functions research and development in the Data Modeling & Simulations Department. As a senior scientist, his research ranged from building pharmacokinetics and pharmacodynamics models for predicting microbial efficacy to developing multiscale modeling techniques in combination with machine learning approaches to understand and predict microbial and viral efficacy. Maupin joined PNNL in 2023, where he is leveraging his skills and experience to push the boundaries in multiscale modeling and machine learning in the areas of computational toxicology and protein complex prediction.

Research Interest

  • Theoretical and Computational Chemistry
  • Data Science and Machine Learning
  • Computational Toxicology
  • Interfacial Phenomena
  • Enzymology
  • Microbial Envelopes
  • Viral Capsids

Education

  • PhD, Chemistry, University of Utah
  • MS, Interdisciplinary Biochemistry, Boise State University
  • BS, Chemistry, Boise State University

Affiliations and Professional Service

  • American Chemical Society
  • American Association for the Advancement of Science, Pacific Division Council Member, 2013–2016

Awards and Recognitions

  • P&G CEO Award, 2022
  • Honor Societies: Sigma Xi, 2013
  • Henry Eyring Graduate Research Fellow, 2002

Publications

  1. W. F. D. Bennett, A. Bernardi, T. N. Ozturk, H. I. Ingolfsson, S. J. Fox, D. Sun, and C. M. Maupin, “ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling”, Molecules, 2024, 29(15), pp3557.  DOI: 10.3390/molecules29153557
  2. W. F. D. Bennett, S. J. Fox, D. Sun, and C. M. Maupin, “Bacterial Membranes Are More Perturbed by the Asymmetric Versus Symmetric Loading of Amphiphilic Molecules”, Membranes, 2022, 12, pp 350. DOI: 10.3390/membranes12040350
  3. A. Kusoglu, K. Vezzu, G. A. Hegde, G. Nawn, A. R. Motz, H. N. Sarode, G. M. Haugen, Y. Yang, S. Seifert, M. A. Yandrasits, S. Hamrock, C. M. Maupin, A. Z. Weber, V. Di Noto, and A. M. Herring, “Transport and Morphology of a Proton Exchange Membrane Based on a Doubly Functionalized Perfluorosulfonic Imide Side Chain Perfluorinated Polymer”, Chem. Mater., 2020, 32, pp 38-59. DOI:10.1021/acs.chemmater.8b05012
  4. A. G. Divekar, M. -C. Kuo, A. M. Park, A. R. Motz, Z. S. Page-Belknap, Z. Owczarczyk, H. Long, S. Seifert, C. M. Maupin, M. A. Yandrasits, Y. Yang, B. S. Pivovar, and A. M. Herring, “The impact of alkyl tri-methyl ammonium side chains on perfluorinated ionic membranes for electrochemical applications”, J. Polym. Sci., Part B: Polym. Phys., 2019, 57, pp 700-712. DOI: 10.1002/polyb.24825 
  5. A. T. Ta, G. A. Hegde, B. D. Etz, A. G. Baldwin, Y. Yang, J. C. Shafer, M. P. Jensen, C. M. Maupin, and S. Vyas, “Solvation Dynamics of HEHEHP Ligand at the Liquid-Liquid Interface”, J. Phys. Chem. B., 2018, 122, 22, pp 5999-6006. DOI: 10.1021/acs.jpcb.8b0316
  6. A. R. Motz, A. M. Herring, S. Vyas, and C. M. Maupin, “Quantum Mechanical Study of the Reaction Mechanism for 2π-2π Cycloaddition of Fluorinated Methylene Groups”, J. Org. Chem., 2017, 82, pp 6578-6585. DOI: 10.1021/acs.joc.7b00597
  7. N. Saqib, C. J. Silva, C. Mark Maupin, and J. M. Porter, “A Novel Optical Diagnostic for In Situ Measurements of Lithium Polysulfides in Battery Electrolytes”, Appl. Spectrosc., 2017, 71, pp 1593-1599. DOI: 10.1177/0003702816684638
  8. T. C. Schutt, G. A. Hegde, V. S. Bharadwaj, A. J. Johns, and C. M. Maupin, “Impact of Water-Dilution on the Biomass Solvation Properties of the Ionic Liquid 1-Methyltriethoxy-3-Ethylimidazolium Acetate”, J. Phys. Chem. B., 2017, 121, pp 843-853. DOI: 10.1021/acs.jpcb.6b09101
  9. P. Warrier, M. N. Khan, V. Srivastava, C. M. Maupin, and C. A. Koh, “Overview: Nucleation of Clathrate Hydrates”, J. Chem. Phys., 2016, 145, 211705.  DOI: 10.1063/1.4968590
  10. T. C. Schutt, V. S. Bharadwaj, G. A. Hegde, A. J. Johns, and C. M. Maupin, “In Silico Insights into the Solvation Characteristics of the Ionic Liquid 1-Methyltriethoxy-3-Ethylimidazolium Acetate for Cellulosic Biomass”, Phys. Chem. Chem. Phys., 2016, 18, pp 23715-23726. DOI: 10.1039/c6cp03235d
  11. S. Taraphder, C. M. Maupin, J. M. J. Swanson, and G. A. Voth, “Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II”, J. Phys. Chem. B., 2016, 120, pp 8389-8404. DOI: 10.1021/acs.jpcb.6b02166
  12. G. A. Hegde, V. S. Bharadwaj, C. L. Kinsinger, T. C. Schutt, N. R. Pissierra, and C. M. Maupin, “Impact of Water Dilution and Cation Tail Length on Ionic Liquid Characteristics: Interplay between Polar and Non-Polar Interactions”, J. Chem. Phys., 2016, 145, 064504. DOI: 10.1063/1.4960511
  13. Y. Liu, B. Zhang, C. L. Kinsinger, Y. Yang, S. Seifert, Y. Yan, C. M. Maupin, M. Liberatore, and A. M. Herring, “Anion Exchange Membranes Composed of a Poly(2,6-Dimethyl-1,4-Phenylene Oxide) Random Copolymer Functionalized with a Bulky Phosphonium Cation”, J. Membr. Sci., 2016, 506, pp 50-59. DOI: 10.1016/j.memsci.2016.01.042
  14. *J. G. Slingsby, N. A. Rorrer, L. Krishna, E. S. Toberer, C. A. Koh, and C. M. Maupin, "Dynamic Free Energy Surfaces for Sodium Diffusion in Type II Silicon Clathrates", Phys. Chem. Chem. Phys., 2016, 18, pp 5121-5128. DOI: 10.1039/C5CP06066D 
  15. C. L. Kinsinger, Y. Liu, Y. Yang, S. Seifert, D. M. Knauss, A. M. Herring, and C. M. Maupin, "Random and Block Sulfonated Polyaramides as Advanced Proton Exchange Membranes", J. Phys. Chem. C., 2015, 119, pp 24724-24732. DOI: 10.1021/acs.jpcc.5b06857
  16. *V. S. Bharadwaj, N. M. Eagan, N. M. Wang, M. W. Liberatore, and C. M. Maupin, "Molecular Simulations of Fatty-Acid Methyl Esters and Representative Biodiesel Mixtures", Chem. Phys. Chem., 2015, 16, pp 2810-2817. DOI: 10.1002/cphc.201500453
  17. T. C. Schutt, V. S. Bharadwaj, D. M. Granum, and C. M. Maupin, "The Impact of Active Site Protonation on Substrate Ring Conformation in Melanocarpus albomyces cellobiohydrolase Cel7B", Phys. Chem. Chem. Phys., 2015, 17, pp 16947-16958. DOI: 10.1039/C5CP01801C
  18. V. S. Bharadwaj, T. C. Schutt, T. C. Ashurst, and C. M. Maupin, "Elucidating the Conformational Energetics of Glucose and Cellobiose in Ionic Liquids", Phys. Chem. Chem. Phys., 2015, 17, pp 10668-10678. DOI: 10.1039/C5CP00118H
  19. *V. S. Bharadwaj, S. Vyas, S. M. Villano, C. M. Maupin, and A. M. Dean, "Unravelling the Impact of Hydrocarbon Structure on the Fumarate Addition Mechanism – a gas‐phase ab initio study", Phys. Chem. Chem. Phys., 2015, 17, pp 4054-4066. DOI: 10.1039/C4CP04317K 
  20. J. G. Slingsby, S. Vyas, and C. M. Maupin, "A Charge-Modified General Amber Force Field for Phospholipids: Improved Structural Properties in the Tensionless Ensemble", Mol. Simulat., 2015, 41, pp 1449-1458. DOI:10.1080/08927022.2014.985675
  21. S. V. Sambasivarao, Y. Liu, J. L. Horan, S. Seifert, A. M. Herring, and C. M. Maupin, "Enhancing Proton Transport and Membrane Lifetimes in Perfluorosulfonic Acid Proton Exchange Membranes: A Combined Computational and Experimental Evaluation of the Structure and Morphology Changes Due to H3PW12O40 Doping", J. Phys. Chem. C., 2014, 118, pp 20193-20202. DOI:10.1021/jp5059325
  22. S. Vyas, C. Dreyer, J. Slingsby, D. Bicknase, J. M. Porter, and C. M. Maupin, "Electronic Structure and Spectroscopic Analysis of 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide Ion Pair", J. Phys. Chem. A., 2014, 118, pp 6873-6882. DOI:10.1021/jp5035689
  23. *D. M. Granum, T. C. Schutt, and C. M. Maupin, "Computational Evaluation of the Dynamic Fluctuations of Peripheral Loops Enclosing the Catalytic Tunnel of a Family 7 Cellobiohydrolase", J. Phys. Chem. B., 2014, 118, pp 5340-5349. DOI: 10.1021/jp5011555
  24. M. Aggarwal, B. Kondeti, C. Tu, C. M. Maupin, D. N. Silverman, and R. McKenna, "Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles", IUCrJ, 2014, 1, pp 129-135. DOI: 10.1107/S2052252514004096
  25. J. M. Porter, C. B. Dreyer, D. Bicknase, S. Vyas, C. M. Maupin, J. Poshusta, and J. Martin, "Optical Measurements of Impurities in Room-Temperature Ionic Liquids", J. Quant. Spectrosc. Radiat. Transfer., 2014, 113, pp 300-310. DOI: 10.1016/j.jqsrt.2013.08.015
  26. *S. V. Sambasivarao, J. Roberts, V. S. Bharadwaj, J. G. Slingsby, C. Rohleder, C. Mallory, J. R. Groome, O. M. McDougal, and C. M. Maupin, "Acetylcholine Promotes Binding of a-Conotoxin MII for a3b2 Nicotinic Acetylcholine Receptors", ChemBioChem, 2014. DOI: 10.1002/cbic.201300577 
  27. D. M. Granum, S. Vyas, S. V. Sambasivarao, and C. M. Maupin, "Computational Evaluation of Charge Coupling and Hydrogen Bonding in the Active Site of a Family 7 Cellobiohydrolase", J. Phys. Chem. B., 2014. DOI: 10.1021/jp408536s
  28. Y. Liu, S. V. Sambasivarao, J. L. Horan, Y. Yang, C. M. Maupin, and A. M. Herring, "A Combined Theoretical and Experimental Investigation of the Transport Properties of Water in a Perfluorosulfonic Acid Proton Exchange Membrane Doped with Heteropoly Acids, H3PW12O40 or H4SiW12O40", J. Phys. Chem. C., 2014, 118 (2), pp 854-863. DOI: 10.1021/jp4099232
  29. S. V. Sambasivarao, D. M. Granum, H. Wang, and C. M. Maupin, "Identifying the Enzymatic Mode of Action for Cellulase Enzymes by Means of Docking Calculations and a Machine Learning Algorithm", AIMS Molecular Science., 2014. DOI: 10.3934/molsci.2014.1.59 
  30. O. M. McDougal, N. Cornia, S. V. Sambasivarao, A. Remm, C. Mallory, J. T. Oxford, C. M. Maupin, and T. Andersen, "Homology Modeling and Molecular Docking for the Science Curriculum", Biochem. Mol. Biol. Edu., 2014, 42, pp 179-182. DOI:10.1002/bmb.20767 
  31. O. M. McDougal, D. M. Granum, M. Swartz, C. Rohleder, and C. M. Maupin, "pKa Determination of Histidine Residues in α-Conotoxin MII Peptides by 1H NMR and Constant pH Molecular Dynamics Simulation", J. Phys. Chem. B., 2013, 117, pp 2653-2661. DOI: 10.1021/jp3117227
  32. T. H. Choi, R. Liang, C. M. Maupin, and G. A. Voth, "Application of the SCC-DFTB Method to Hydroxide Water Clusters and Aqueous Hydroxide Solutions", J. Phys. Chem. B., 2013, 117, pp 5165-5179. DOI: 10.1021/jp400953a
  33. V. S. Bharadwaj, A. M. Dean, and C. M. Maupin, "Insights into the Glycyl Radical Enzyme Active Site of Benzylsuccinate Synthase: A Computational Study", J. Am. Chem. Soc., 2013, 135, pp 12279-12288. DOI: 10.1021/ja404842r
  34. J. R. Dorgan, N. A. Rorrer, C. M. Maupin, “Parameter Free Prediction of Rheological Properties of Homopolymer Melts by Dynamical Monte Carlo Simulation”, 2012, Macromolecules, 45, 8833‐8840. DOI: 10.1021/ma301307d
  35. C. M. Maupin, N. Castillo, S. Taraphder, C. Tu, R. McKenna, D. N. Silverman, G. A. Voth, "Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II", J. Am. Chem. Soc., 2011, 133, 6223‐6234. DOI: 10.1021/ja1097594
  36. C Knight, C. M. Maupin, and G. A. Voth, "Defining Condensed Phase Reactive Force Fields from ab initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton", J. Chem. Theory Comput., 2010, 6, pp 3223-3232. DOI: 10.1021/ct1004438
  37. C. M. Maupin, B. Aradi, and G. A. Voth, "The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations", J. Phys. Chem. A., 2010, 114, pp 6922-6931. DOI: 10.1021/jp1010555
  38. C. M. Maupin and G. A. Voth, "Proton Transport in Carbonic Anhydrase: Insights from Molecular Simulation", Biochimica et Biophysica Acta (BBA) – Proteins & Proteomics, 2010, 1804, 332-342. DOI: 10.1016/j.bbapap.2009.09.006
  39. C. M. Maupin, J. Zheng, C. Tu, R. McKenna, D. N. Silverman, and G. A. Voth, "Effect of Active-site Mutations at Asn67 on the Proton Transfer Mechanism of Human Carbonic Anhydrase II", 2009, Biochemistry, 48, 7996-8005. DOI: 10.1021/bi901037u 
  40. C. M. Maupin, R. McKenna, D. N. Silverman, and G. A. Voth, "Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase II", J. Am. Chem. Soc., 2009, 131, 7598-7608. DOI: 10.1021/ja8091938 
  41. C. M. Maupin, M. G. Saunders, I. F. Thorpe, R. McKenna, D. N. Silverman, and G. A. Voth, "Origins of Enhanced Proton Transfer in the Y7F Mutant of Human Carbonic Anhydrase II", J. Am. Chem. Soc., 2008, 130, 11399-11408. DOI: 10.1021/ja802264j 
  42. *J. M. J. Swanson, C. M. Maupin, H. Chen, M. K. Petersen, J. Xu, Y. Wu, and G. A. Voth, "Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations", J. Phys. Chem. B., 2007, 111, 4300-4314. DOI: 10.1021/jp070104x
  43. C. M. Maupin, and G. A. Voth, "Preferred Orientation of His-64 in Human Carbonic Anhydrase II", Biochemistry, 2007, 46, 2938-2947. DOI: 10.1021/bi062170f 
  44. Z. S. Fisher, C. M. Maupin, L. Govindasamy, M. Budayova-Spano, C. Tu, M. Agbandje-McKenna, D. N. Silverman, G. A. Voth, and R. McKenna, "Atomic Crystal and Molecular Dynamics Simulation Structures of Human Carbonic Anhydrase II: Insights into the Proton Transfer Mechanism", Biochemistry, 2007, 46, 2930-2937. DOI: 10.1021/bi062066y
  45. C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, "A Multistate Empirical Valence Bond Description of Protonatable Amino Acids", J. Phys. Chem. A., 2006, 110, 631-639. DOI: 10.1021/jp053596r