*Corresponding, ‡Equally Contributing


I. Geronimo, P. Ntarima, K. Piens, M. Gudmundsson, H. Hansson, M. Sandgren*, and C. M. Payne*, “Kinetic and molecular dynamics study of inhibition and transglycosylation in Hypocrea jecorina family 3 beta-glucosidases,” J. Biol. Chem. (in press).


A. A. Kognole and C. M. Payne*, “Cellulose-specific Type B carbohydrate binding modules: understanding oligomeric and non-crystalline recognition mechanisms,” Biotech. Biofuels, 11:319 (2018).

I. Geronimo, C. M. Payne*, and M. Sandgren*, "Hydrolysis and transglycosylation transition states of glycoside hydrolase Family 3 beta-glucosidases differ in charge and puckering conformation," J. Phys. Chem. B, 122(41), 9452-9459 (2018).

I. Geronimo, C. A. Denning, D. K. Heidary, E. C. Glazer*, and C. M. Payne*, “Molecular determinants of substrate affinity and enzyme activity of a cytochrome P450BM3 variant,” Biophys. J., 115(7), 1251-1263 (2018).

B. Liu, A. A. Kognole, M. Wu, B. Westereng, M. F. Crowley, S. Kim, M. Dimarogona*, C. M. Payne*, M. Sandgren*, “Structural and molecular dynamics studies of a C1-oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for substrate recognition,” FEBS J., 285, 2225-2242 (2018).

I. Geronimo, C. M. Payne, and M. Sandgren*, “The role of catalytic residue pKa on the hydrolysis/transglycosylation partition in family 3 beta-glucosidases,” Org. Biomol. Chem., 16, 316-324 (2018).

A. S. Borisova, E. V. Eneyskaya, S. Jana, S. F. Badino, J. Kari, A. Amore, M. Karlsson, H. Hansson, M. Sandgren, M. E. Himmel, P. Westh, C. M. Payne*, A. A. Kulminskaya*, and J. Stahlberg*, “Correlation of structure, function and protein dynamics in GH7 cellobiohydrolases from Trichoderma atroviride, T. reesei and T. harzianum,” Biotech. Biofuels, 11:5 (2018).


F. Goedegebuur* , L. Dankmeyer , P. Gualfetti , S. Karkehabadi , H. Hansson , S. Jana , V. Huynh , B. R. Kelemen , P. Kruithof , E. A. Larenas , P. J. M. Teunissen , J. Ståhlberg* , C. M. Payne*, C. Mitchinson , and M. Sandgren*, “Improving the thermal stability of cellobiohydrolase Cel7A from Hypocrea jecorina by directed evolution,” J. Biol. Chem., 42, 17418-17430 (2017).

I. Geronimo, S. R. Nigam, and C. M. Payne*, "Desulfination by 2'-hydroxybiphenyl-2-sulfinate desulfinase proceeds via electrophilic aromatic substitution by the cystein-27 proton, " Chem. Sci.8, 5078-5086 (2017).

A. Kognole and C. M. Payne*, “Inhibition of mammalian glycoprotein YKL-40: Identification of the physiological ligand,” J. Biol. Chem.292, 2624-2636 (2017).

Y. Yu, I. Fursule, L. C. Mills, D. L. Englert, B. J. Berron, and C. M. Payne*, “CHARMM force field parameters for 2’-hydroxybiphenyl-2-sulfinate, 2-hydroxybiphenyl, and related analogs,” J. Mol. Graphics Modell., 72, 32-42 (2017).



I. Geronimo, C. A. Denning, W. E. Rogers, T. Othman, T. Huxford, D. K. Heidary, E. C. Glazer*, and C. M. Payne*, "Effect of mutation and substrate binding on the stability of cytochrome P450BM3 variants," Biochemistry, 55(25), 3594-3606 (2016).

S. Jana, A. G. Hamre, P. Wildberger, M. M. Holen, V. G. H. Eijsink, G. T. Beckham, M. Sørlie*, and C. M. Payne*, "Aromatic-mediated carbohydrate recognition in processive Serratia marcescens chitinases," J. Phys. Chem. B120(7), 1236-1249 (2016).

C. Wilkens, K. D. Auger, N. T. Anderson, D. A. Meekins, M. Raththagala, M. A. Hachem, C. M. Payne, M. S. Gentry, and B. Svensson, "Plant α-glucan phosphatases SEX4 and LSF2 display different affinity for amylopectin and amylose," FEBS Lett., 590(1), 118-128 (2016).



A. G. Hamre‡, S. Jana‡, N. K. Reppert, C. M. Payne*, and M. Sørlie*, "Processivity, substrate positioning, and binding: The role of polar residues in a family 18 glycoside hydrolase," Biochemistry, 54(49), 7292-7306 (2015).

A. S. Borisova, E. Eneyskaya, K. Bobrov, S. Jana, A. Logachev, D. Polev, A. Lapidus, F. Ibatullin, U. Saleem, M. Sandgren, C. M. Payne*, A. Kulminskaya, and J. Ståhlberg, "Sequencing, biochemical characterization, crystal structure and molecular dynamics of cellobiohydrolase Cel7A from Geotrichum candidum 3C," FEBS J. 282(23), 4515-4537 (2015).

A. S. Borisova, T. Isaksen, M. Dimarogona, A. A. Kognole, G. Mathiesen, A. Várnai, Å. Røhr, C. M. Payne, M. Sørlie, M. Sandgren, V. G. H. Eijsink, "Structural and functional characterization of a lytic polysaccharide monooxygenase with broad substrate specificity," J. Biol. Chem.290(38), 22955-22969 (2015).

A. G. Hamre‡, S. Jana‡, M. M. Holen, G. Mathiesen, P. Väljamäe, C. M. Payne*, and M. Sørlie*, "Thermodynamic relationships with processivity in Serratia marcescens Family 18 chitinases," J. Phys. Chem. B, 119(30), 9601-9613 (2015).

A. A. Kognole and C. M. Payne*, "Cello-oligomer binding dynamics and directionality in Family 4 carbohydrate binding modules," Glycobiology, 25(10), 1100-1111 (2015).

J. V. Vermaas, M. F. Crowley, G. T. Beckham, and C. M. Payne*, “Effects of lytic polysaccharide monooxygenase oxidation on cellulose structure and binding of oxidized cellulose oligomers to cellulases,” J. Phys. Chem. B, 119(20), 6129-6143 (2015).

C. M. Payne‡, B. C. Knott‡, H. Mayes‡, H. Hansson, M. Sandgren, J. Ståhlberg, M. E. Himmel, and G. T. Beckham, “Fungal cellulases,” Chem. Rev.115(3), 1308-1448 (2015).



G. T. Beckham, J. Ståhlberg, B. C. Knott, M. E. Himmel, M. F. Crowley, M. Sandgren, M. Sørlie, and C. M. Payne*, “Towards a molecular-level theory of carbohydrate processivity in glycoside hydrolases,” Curr. Opin. Biotechnol.,  27 , 96-106 (2014).



C. M. Payne*‡, W. Jiang‡, M. R. Shirts, M. F.Crowley, and G. T. Beckham, “Glycoside hydrolase processivity is directly related to oligosaccharide binding free energy,” J. Am. Chem. Soc., 135 (50), 18831-18839 (2013).

C. M. Payne‡, M. G. Resch‡, L. Chen‡, M. F. Crowley, M. E. Himmel, L. E. Taylor, M. Sandgren, J. Ståhlberg, I. Stals, Z. Tan, and G. T. Beckham, “Glycosylated Linkers in Multi-Modular Lignocellulose Degrading Enzymes Dynamically Bind to Cellulose,” Proc. Natl. Acad. Sci. U.S.A.110, 14646-14651 (2013).

M. Kern, J. E. McGeehan, S. D. Streeter, R. N. A. Martin, K. Besser, L. Elias, W. Eborral, G. P. Malyon, C. M. Payne, M. E. Himmel, K. Schnorr, G. T. Beckham, S. M. Cragg, N. C. Bruce, S. J. McQueen-Mason, “Structural Characterization of a Family 7 Cellobiohydrolase from a Marine Animal Reveals Potential Mechanisms of Cellulase Salt Tolerance,” Proc. Natl. Acad. Sci. U.S.A.110, 10189-10194 (2013).

R. Kushwaha, A. B. Downie, and C. M. Payne*, “Uses of Phage Display in Agriculture: Sequence Analysis and Comparative Modeling of Late Embryogenesis Abundant Client Proteins Suggests Protein-nucleic Acid Binding Functionality,” Comp. Math. Methods Med.2013, 470390 (2013).

R. Kushwaha, C. M. Payne, and A. B. Downie, “Uses of Phage Display in Agriculture: A Review of Food-related Protein-protein Interactions Discovered by Biopanning over Diverse Baits,” Comp. Math. Methods Med.2013, 653759 (2013).

C.B. Taylor, C. M. Payne, M. E. Himmel, M. F. Crowley, C. McCabe, and G. T. Beckham, “Binding Site Dynamics and Aromatic-Carbohydrate Interactions Important for Processivity in Family 7 Cellulases,” J. Phys. Chem. B117, 4924-4933 (2013).

M. Wu, G. T. Beckham, A. M. Larsson, T. Ishida, S. Kim, C. M. Payne, M. E. Himmel, M. F. Crowley, S. J. Horn, B. Westereng, K. Igarashi, M. Samejima, J. Ståhlberg, V. G. H. Eijsink, M. Sandgren, “Crystal Structure and Computational Characterization of the Lytic Polysaccharide Monooxygenase GH61D from the Basidiomycota Fungus Phanerochaete chrysosporium,” J. Biol. Chem.288, 12828-12839 (2013).

M. H. Momeni‡, C. M. Payne‡, H. Hansson, N. E. Mikkelsen, J. Svedberg, Å, EngströmM. Sandgren, G. T. Beckham, and J. Ståhlberg, “Structural, Biochemical, and Computational Characterization of the Glycoside Hydrolase Family 7 Cellobiohydrolase of the Tree-killing Fungus Heterobasion irregulare,” J. Biol. Chem.288, 5861-5872 (2013).



D. W. Sammond, C. M. Payne, R. Brunecky, M. E. Himmel, M. F. Crowley, G. T. Beckham, “Cellulase Linkers are Optimized Based on Domain Type and Function: Insights from Sequence Analysis, Biophysical Measurements, and Molecular Simulation,” PloS ONE, 7, e48615 (2012).

C. M. Payne, J. Baban, S. J. Horn, P. H. Backe, A. S. Arvai, B. Dalhus, M. Bjørås, V. G. H. Eijsink, M. Sørlie, G. T. Beckham, and G. Vaaje-Kolstad, “Hallmarks of processivity in glycoside hydrolases from crystallographic and computational studies of the Serratia marcescens chitinases,” J. Biol. Chem.287, 36322-36330 (2012).

G.T. Beckham, Z. Dai, J.F. Matthews, M. Momany, C. M. Payne, W. S. Adney, S. E. Baker, and M. E. Himmel, “Harnessing Glycosylation to Improve Cellulase Activity,” Curr. Opin. Biotechnol.23, 338-345 (2012).



C. M. Payne, Y. J. Bomble, C. B. Taylor, C. McCabe, M. E. Himmel, M. F. Crowley, and G. T. Beckham, “Multiple Functions of Aromatic-Carbohydrate Interactions in a Processive Enzyme Tunnel Examined with Molecular Simulation,” J. Biol. Chem.286, 41028-41035 (2011).

C. M. Payne*, M. E. Himmel, M. F. Crowley, and G. T. Beckham, “Decrystallization of Oligosaccharides from the Cellulose 1β Surface with Molecular Simulation,” J. Phys. Chem. Lett.2, 1546-1550 (2011).

B. K. Evans, A. Samadi, J. B. Mason, W. S. Roesener, C. M. Payne, and V. Vora, “Fluidized Bed Steam Reforming Production Facility Design for the Conversion of Savannah River Tank 48 High-Level Waste into a Soluble Granular Carbonate Product,” Waste Management Symposia Proceedings (2011).



C. M. Payne, B. K. Evans, J. B. Mason, A. Olson, K. Ryan and V. Vora, “Fluidized Bed Steam Reforming Technology Demonstration for Conversion of Savannah River Tank 48 Waste to a Granular Carbonate Product,” Waste Management Symposia Proceedings (2010).



X. Zhao, C.M. Payne, and P.T. Cummings, “Controlled Translocation of DNA Segments Through Nanoelectrode Gaps from Molecular Dynamics,” J. Phys. Chem. C112, 9-12 (2008).

C. M. Payne, X. Zhao, and P. T. Cummings, “Electrophoresis of ssDNA Through Nanoelectrode Gaps from Molecular Dynamics: Impact of Gap Width and Chain Length,” J. Phys. Chem. B112, 12851-12858 (2008).

C. M. Payne*, X. Zhao, L. Vlcek, and P. T. Cummings, “Molecular Dynamics Simulation of ss-DNA Translocation Between Copper Nanoelectrodes Incorporating Electrode Charge Dynamics,” J. Phys. Chem. B112, 1712-1717 (2008).



X. Zhao, C. M. Payne, P. T. Cummings, and J. W. Lee, “Single-Strand DNA Molecule Translocation Through Nanoelectrode Gaps,”Nanotechnology, 18, 424018 (2007).

C. M. Payne, X. Zhao, and P. T. Cummings, “Molecular Simulations of DNA Transport in Solution,” Molecular Simulation, 33, 399 – 403 (2007).



C. M. Payne and D. P. Visco, Jr., “Evaluating the Thermodynamic Consistency of Experimental Data for HF+H2O at 101.325 kPa,” J. Chem. Eng. Data49, 306 – 310 (2004).