个人简介

BS - Boise State University, Chemistry MS - Boise State University, Biochemistry PhD - University of Utah, Physical Chemistry Post-Doctoral Study - University of Utah

研究领域

Enzyme Simulation, Biofuels

The ever increasing worldwide demands for energy, along with uncertain petroleum sources and the possibility of global climate change, has dictated the necessity for our nation to develop a sustainable and renewable alternative to fossil transportation fuel. Biofuels derived from lignocellulosic biomass are attractive alternatives due to the vast infrastructure already in place for the distribution of a liquid transportation fuel, and the fact that fuel derived from cellulose does not compete with human and livestock food resources. Furthermore, since cellulose is the most abundant renewable biopolymer on earth the feedstock for cellulosic biofuels is almost inexhaustible, and the utilization of cellulose for liquid fuel can achieve zero net carbon dioxide emission thereby making it a crucial component in our efforts to reduce green house gases. Cellulosic biofuels are created by hydrolyzing cellulose to glucose and subsequently fermenting the glucose to make biofuel. Several major obstacles remain with regard to the viability of cellulosic biofuels including overcoming the natural resistance of cellulose to enzymatic depolymerization, known as biomass recalcitrance, which is primarily responsible for the high cost of cellulosic biofuels. To formulate ways to overcome biomass recalcitrance, a basic understanding of the substrate and enzymes involved in the hydrolysis of cellulose are needed. The enzymatic driven hydrolysis of crystalline cellulose to glucose is regulated by three different cellulases: endocellulase (EG), exocellulase (cellobiohydrolase, CBHI and CBHII), and β-glucosidase (BG). The goal of my group’s proposed research is to model each of the three enzymes and evaluated their ability to bind substrate and catalyze the hydrolysis reaction. These simulations will utilize and develop novel methodologies so that the tools of statistical mechanics may be used to evaluate the underlying physics driving the enzyme substrate interactions and the catalytic reaction. These studies will provide insights into the enzyme systems and open new possibilities to engineering more efficient enzymes. Through collaborations with experimentalists and engineers these possible routes for enzyme improvement may be tested in vitro and subsequently implemented directly into test reactors (in vivo). The information gained from the in silico, in vitro, and in vivo experiments will then be used in the next generation bioreactors which will provide our nation with a renewable liquid transportation fuel alternative.

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Vivek, S. Bharadwaj, Shubham Vyas, Stephanie M. Villano, C. Mark Maupin, and Anthony M. Dean, "Unravelling the Impact of Hydrocarbon Structure on the Fumarate Addition Mechanism – a gas‐phase ab initio study", PCCP, 2015, 17, pp 4054-4066. DOI: 10.1039/C4CP04317K *Back Cover Art Jason G. Slingsby, Shubham Vyas, and C. Mark Maupin, "General Amber Force Field for Phospholipids: Improved Structural Properties in the Tensionless Ensemble", Mol. Simulat., 2014, pp 1-10. DOI:10.1080/08927022 Somisetti V. Sambasivarao, Yuan Liu, James L. Horan, Soenke Seifert, Andrew M. Herring, and C. Mark 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 Shubham Vyas, Christopher Dreyer, Jason Slingsby, David Bicknase, Jason M. Porter, and C. Mark 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 David M. Granum, Timothy C. Schutt, and C. Mark 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 Mayank Aggarwal, Bhargav Kondeti, Chingkuang Tu, C. Mark Maupin, David N. Silverman, and Robert 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 Jason M. Porter, Christopher B. Dreyer, David Bicknase, Shubham Vyas, C. Mark Maupin, Joe Poshusta, and Jerry 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 Somisetti V. Sambasivarao, Jessica Roberts, Vivek S. Bharadwaj, Jason G. Slingsby, Conrad Rohleder, Chris Mallory, James R. Groome, Owen M. McDougal, and C. Mark Maupin, "Acetylcholine Promotes Binding of a-Conotoxin MII for a3b2 Nicotinic Acetylcholine Receptors", ChemBioChem, 2014. DOI: 10.1002/cbic.201300577 *Cover Art David M. Granum, Shubham Vyas, Somisetti V. Sambasivarao, and C. Mark 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 Yuan Liu, Somisetti V. Sambasivarao, James L. Horan, Yuan Yang, C. Mark Maupin, and Andrew 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 Somisetti V. Sambasivarao, David M. Granum, Hua Wang, and C. Mark 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 Owen M. McDougal, Nic Cornia, S. V. Sambasivarao, Andrew Remm, Chris Mallory, Julia Thom Oxford, C. Mark Maupin, and Tim Andersen, "Homology Modeling and Molecular Docking for the Science Curriculum", Biochem. Mol. Biol. Edu., 2013, 42, pp 179-182. DOI:10.1002/bmb.20767 Owen M. McDougal, David M. Granum, Mark Swartz, Conrad Rohleder, and C. Mark 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 Tae Hoon Choi, Ruibin Liang, C. Mark Maupin, and Gregory 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 Vivek S. Bharadwaj, Anthony M. Dean, and C. Mark 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 J. R. Dorgan, N. A. Rorrer, C. M. Maupin, “Parameter Free Prediction of Rheological Properties of Homopolymer Melts by Dynamical Monte Carlo Simulation”, Macromolecules, 45, 8833‐8840 (2012). DOI: 10.1021/ma301307d 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., 133, 6223‐6234 (2011). DOI: 10.1021/ja1097594 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). DOI: 10.1021/jp1010555 C. M. Maupin and G. A. Voth, “Proton Transport in Carbonic Anhydrase: Insights from Molecular Simulation”, Biochimica et Biophysica Acta (BBA) – Proteins & Proteomics, 1804, 332-342 (2010). DOI: 10.1016/j.bbapap.2009.09.006 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", Biochemistry, 48, 7996-8005 (2009). DOI: 10.1021/bi901037u