Publications

30. A.N. Morozov, J.P. Roach, M. Kotzer, and D.C. Chatfield, “A possible mechanism for redox control of human neuroglobin activity,” J. Chem. Inf. Model. 54(7), 1997-2003 (2014), COVER ARTICLE.
29. R. Zhang, Q. He, D.C. Chatfield, and X. Wang, “Paramagnetic NMR Relaxation and Molecular Mechanics Studies of Chloroperoxidase-Indole Complex: Insights into the Mechanism of Chloroperoxidase-Catalyzed Regioselective Oxidation of Indole,” Biochem. 52 (21) 3688-3701 (2013).
28. C. D’Cunha, A.N. Morozov, and D.C. Chatfield, “Theoretical study of role of water in aqueous keto-enol tautomerization of β-cyclopentanedione,” J. Phys. Chem. A, 117 (35), 8437-8448 (2013).
27. A.N Morozov and D.C. Chatfield, “Chloroperoxidase-Catalyzed Epoxidation of Cis-β-Methylstyrene: Distal Pocket Flexibility Tunes Catalytic Reactivity,” J. Phys. Chem. B, 116, 12905-12914 (2012).
26. A.N. Morozov, C. D’Cunha, C.A. Alvarez, and D.C. Chatfield, “Enantiospecificity of Chloroperoxidase-catalyzed Expoxidation: Biased Molecular Dynamics Study of a Cis-β-methylstyrene/Chloroperoxidase-Compound I Complex,” Biophys. J., 100(4), 1066-1075 (2011).
25. J.T. Landrum, D.C. Chatfield, A.A. Mebel, F. Alvarez-Calderon, M. Fernandez, “The conformation of end-groups is one determinant of carotenoid topology suitable for high fidelity molecular recognition: A study of β- and ε-end-groups,” Archives of Biochemistry and Biophysics, 493, 169-174 (2010).
24. D. Simovic, M. Di, V. Marks, D.C. Chatfield, K.S. Rein, “1,3-Dipolar Cycloadditions of Trimethylsilyldiazonomethane Revisited: Steric Demand of the Dipolarophile and the Influence on Product Distribution,” J. Org. Chem. 72, 650-653 (2007).
23. E. Lewandowska, D.C. Chatfield, “Regioselectivity of Michael Additions to 3-(Pyridin-3-yl or Pyrimidin-2-yl)-propenoates and Their N-Oxides – Experimental and Theoretical Studies,” Eur. J. Org. Chem. 3297-3303 (2005).
22. D.C. Chatfield, A. Augsten, and C. D’Cunha, “Correlation Times and Adiabatic Barriers for Methyl Rotation in SNase,” J. Biomol. NMR 29, 377-385 (2004).
21. D.C. Chatfield, A. Augsten, C. D’Cunha, E. Lewandowska, and S. F. Wnuk, “Theoretical and Experimental Study of the Regioselectivity of Michael Additions,” Eur. J. Org. Chem. 313-322 (2004).
20. D.C. Chatfield, A. Augsten, C. D’Cunha, and S.E. Wong, “Methyl Dynamics in Crystalline Amino Acids: MD and NMR,” J. Comp. Chem. 24, 1052-1058 (2003).
19. D. Das, K.P. Eurenius, E.M. Billings, P. Sherwood, D.C. Chatfield, M. Hodoscek, and B.R. Brooks, “Optimimization of Quantum Mechanical Molecular Mechanical Partitioning Schemes: Gaussian Delocalization of Molecular Mechanical Charges and the Double Link Atom Method,” J. Chem. Phys., 117, 10534-10547 (2002).
18. D.C. Chatfield and S.E. Wong, “Methyl Motional Parameters in Crystalline L-Alanine: MD Simulation and NMR,” J. Phys. Chem.B 47, 11342-11348 (2000).
17. D.C. Chatfield, S.L. Mielke, T.C. Allison, and D.G. Truhlar, “Quantized Dynamical Bottlenecks and Transition State Control of the Reaction of D with H2: Effect of Varying the Total Angular Momentum,” J. Chem. Phys. 112, 8387-8408 (2000).
16. D.C. Chatfield, A. Szabo, and B.R. Brooks, “Molecular Dynamics of Staphylococcal Nuclease: Comparison of Simulation with 15N and 13C NMR Relaxation Data,” J. Am. Chem. Soc. 120, 5301-5311 (1998).
15. D.C. Chatfield, K.P. Eurenius, and B.R. Brooks, “HIV-1 Protease Cleavage Mechanism: A Theoretical Investigation Based on Classical MD Simulation and Reaction Path Calculations using a Hybrid QM/MM Potential,” Theochem 423, 79-92 (1998).
14. K.P. Eurenius, D.C. Chatfield, M. Hodoscek, and B.R. Brooks, “Studying Enzyme Mechanism with Hybrid Quantum Mechanical and Molecular Potentials. I. Theoretical Considerations,” Int. J. Quant. Chem. 60, 1189-1200 (1996).
13. D.C. Chatfield, R. S. Friedman, S.L. Mielke, G.C. Lynch, T.C. Allison, and D.G. Truhlar, “Computational Spectroscopy of the Transition State,” in Dynamics of Molecules and Chemical Reactions, R.E. Wyatt and J.Z.H. Zhang, Eds. (Marcel Dekker: New York, 1996)
12. D.C. Chatfield and B.R. Brooks, “HIV-1 Protease Cleavage Mechanism Elucidated with Molecular Dynamics Simulation,” J. Am. Chem. Soc. 117, 5561-5572 (1995).
11. D.G. Truhlar, D.W. Schwenke, S.L. Mielke, M.S. Reeves, R.W. Numrich, D.M. Briesemeister, D.C. Chatfield, R. S. Friedman, M. Kalke, G.J. Tawa, and M.J. Unekis, “Large-Scale Calculations of the Quantum Dynamics of Molecular Collisions and Reactions,” in Toward Teraflop Computing and New Grand Challenge Applications, R.K. Kalia and P. Vashishta, Eds. (Nova Science: New York, 1994)
10. M.S. Reeves, D.C. Chatfield, and D.G. Truhlar, “Preconditioned Complex Generalized Minimal Residual Algorithm for Dense Algebraic Variational Equations in Quantum Reactive Scattering,” J. Chem. Phys. 99, 2739-2751 (1993).
9. D.C. Chatfield, R.S. Friedman, G.C. Lynch, and D.G. Truhlar, and D.W. Schwenke, “The Nature and Role of Quantized Transition States in the Accurate Quantum Dynamics of the Reaction O + H2→OH + H,” J. Chem. Phys. 98, 342-362 (1993).
8. D.C. Chatfield, M.S. Reeves, C. Duneczky, and D.G. Truhlar, “Complex GMRes Algorithm for Iterative Solution of Quantum Mechanical Reactive Scattering Equations,” J. Chem. Phys. 97, 8322-8333 (1992).
7. D.C. Chatfield, D.G. Truhlar, and D.W. Schwenke, “State-Selected Chemical Reaction Dynamics at the S Matrix Level: Final-State Specificities of Near-Threshold Processes at Low and High Energies," J. Chem. Phys. 96, 4313-4323 (1992).
6. D.C. Chatfield, R.S. Friedman, D.G. Truhlar, and D.W. Schwenke, “Control of Chemical Reactivity by Quantized Transition States,” J. Phys. Chem. 96, 2414-2421 (1992). (Feature Article)
5. D.C. Chatfield, R.S. Friedman, G.C. Lynch, and D.G. Truhlar, “Quantized Transition State Structure in the Cumulative Reaction Probabilities for the Cl + HCl, I + HI, and I + DI Reactions,” J. Phys. Chem. 96, 57-63 (1992).
4. D.C. Chatfield, R.S. Friedman, D.G. Truhlar, and D.W. Schwenke, “Quantum Dynamical Characterization of Reactive Transition States,” Faraday Discuss. Chem. Soc. 91, 289 (1991). [See pages 398-403 for a Faraday Discussion contribution in same issue.]
3. D.C. Chatfield, D.G. Truhlar, and D.W. Schwenke, “Benchmark Calculations of Thermal Reaction Rates. I. Quantal Scattering Theory,” J. Chem. Phys. 94, 2040-2044 (1991).
2. D.C. Chatfield, R.S. Friedman, D.G. Truhlar, B.C. Garrett, and D.W. Schwenke, “Global Control of Suprathreshold Reactivity by Quantized Transition States,” J. Am. Chem. Soc. 113, 486-494 (1991).
1. C. Duneczky, R.E. Wyatt, D.C. Chatfield, K. Haug, D.W. Schwenke, D.G. Truhlar, Y. Sun, and D.J. Kouri, “Iterative Methods for Solving the Non-Sparse Equations of Quantum Mechanical Reactive Scattering,” Comp. Phys. Comm. 53, 357-380 (1989). Model system study with QM method,” 1998, B.S. Orlando Acevedo, “Establishing a protocol for studying helix stability and the stabilizing effect of AIB residues,” 1998, B.S. Franklin Gutierrez, “Rotational barriers for methyl groups in crystalline cyclo-L-alanine-L-alanine,” 1997, B.S.