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David C. Chatfield - Publications

Affiliations: 
1995- Florida International University, Miami, FL, United States 
Area:
Physical Chemistry, Biochemistry, Bioinformatics Biology
Website:
https://casfaculty.fiu.edu/David.Chatfield/
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16/33 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2013 D'Cunha C, Morozov AN, Chatfield DC. Theoretical study of HOCl-catalyzed keto-enol tautomerization of β-cyclopentanedione in an explicit water environment. The Journal of Physical Chemistry. A. 117: 8437-48. PMID 23902476 DOI: 10.1021/jp401409y  0.678
2011 Morozov AN, D'Cunha C, Alvarez CA, Chatfield DC. Enantiospecificity of chloroperoxidase-catalyzed epoxidation: biased molecular dynamics study of a cis-β-methylstyrene/chloroperoxidase-compound I complex. Biophysical Journal. 100: 1066-75. PMID 21320452 DOI: 10.1016/J.Bpj.2010.12.3729  0.689
2004 Chatfield DC, Augsten A, D'Cunha C. Correlation times and adiabatic barriers for methyl rotation in SNase. Journal of Biomolecular Nmr. 29: 377-85. PMID 15213436 DOI: 10.1023/B:Jnmr.0000032553.13686.0B  0.686
2004 Chatfield D, Augsten A, D'Cunha C, Lewandowska E, Wnuk S. Theoretical and Experimental Study of the Regioselectivity of Michael Additions European Journal of Organic Chemistry. 2004: 313-322. DOI: 10.1002/Ejoc.200300523  0.662
2003 Chatfield DC, Augsten A, D'Cunha C, Wong SE. Methyl dynamics in crystalline amino acids: MD and NMR. Journal of Computational Chemistry. 24: 1052-8. PMID 12759905 DOI: 10.1002/Jcc.10263  0.686
2000 Chatfield DC, Mielke SL, Allison TC, Truhlar DG. Quantized dynamical bottlenecks and transition state control of the reaction of D with H2: Effect of varying the total angular momentum The Journal of Chemical Physics. 112: 8387-8408. DOI: 10.1063/1.481443  0.648
1993 Reeves MS, Chatfield DC, Truhlar DG. Preconditioned complex generalized minimal residual algorithm for dense algebraic variational equations in quantum reactive scattering The Journal of Chemical Physics. 99: 2739-2751. DOI: 10.1063/1.465182  0.66
1993 Chatfield DC, Friedman RS, Lynch GC, Truhlar DG, Schwenke DW. The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H The Journal of Chemical Physics. 98: 342-362. DOI: 10.1063/1.464627  0.437
1992 Chatfield DC, Reeves MS, Truhlar DG, Duneczky C, Schwenke DW. Complex generalized minimal residual algorithm for iterative solution of quantum‐mechanical reactive scattering equations The Journal of Chemical Physics. 97: 8322-8333. DOI: 10.1063/1.463402  0.656
1992 Chatfield DC, Truhlar DG, Schwenke DW. State‐selected chemical reaction dynamics at the S matrix level: Final‐state specificities of near‐threshold processes at low and high energies The Journal of Chemical Physics. 96: 4313-4323. DOI: 10.1063/1.462824  0.434
1992 Chatfield DC, Friedman RS, Schwenke DW, Truhlar DG. Control of chemical reactivity by quantized transition states The Journal of Physical Chemistry. 96: 2414-2421. DOI: 10.1021/J100185A007  0.367
1992 Chatfield DC, Friedman RS, Lynch GC, Truhlar DG. Quantized transition-state structure in the cumulative reaction probabilities for chlorine atom + hydrogen chloride, iodine atom + hydrogen iodide, and iodine atom + deuterium iodide reactions The Journal of Physical Chemistry. 96: 57-63. DOI: 10.1021/J100180A015  0.399
1991 Chatfield DC, Truhlar DG, Schwenke DW. Benchmark calculations of thermal reaction rates. I. Quantal scattering theory The Journal of Chemical Physics. 94: 2040-2044. DOI: 10.1063/1.459925  0.38
1991 Chatfield DC, Friedman RS, Truhlar DG, Schwenke DW. Quantum-dynamical characterization of reactive transition states Faraday Discussions of the Chemical Society. 91: 289-304. DOI: 10.1039/Dc9919100289  0.39
1991 Chatfield DC, Friedman RS, Truhlar DG, Garrett BC, Schwenke DW. Global control of suprathreshold reactivity by quantized transition states Journal of the American Chemical Society. 113: 486-494. DOI: 10.1021/Ja00002A016  0.588
1989 Duneczky C, Wyatt RE, Chatfield D, Haug K, Schwenke DW, Truhlar DG, Sun Y, Kouri DJ. Iterative methods for solving the non-sparse equations of quantum mechanical reactive scattering Computer Physics Communications. 53: 357-379. DOI: 10.1016/0010-4655(89)90173-2  0.364
Low-probability matches (unlikely to be authored by this person)
1995 Chatfield DC, Brooks BR. HIV-1 protease cleavage mechanism elucidated with molecular dynamics simulation Journal of the American Chemical Society. 117: 5561-5572. DOI: 10.1021/Ja00125A018  0.288
1998 Chatfield DC, Szabo A, Brooks BR. Molecular dynamics of staphylococcal nuclease: Comparison of simulation with 15N and 13C NMR relaxation data Journal of the American Chemical Society. 120: 5301-5311. DOI: 10.1021/Ja972215N  0.281
1998 Chatfield DC, P. Eurenius K, Brooks BR. HIV-1 protease cleavage mechanism: A theoretical investigation based on classical MD simulation and reaction path calculations using a hybrid QM/MM potential Journal of Molecular Structure: Theochem. 423: 79-92. DOI: 10.1016/S0166-1280(96)04875-0  0.277
2016 Morozov AN, Chatfield DC. How the Proximal Pocket May Influence the Enantiospecificities of Chloroperoxidase-Catalyzed Epoxidations of Olefins. International Journal of Molecular Sciences. 17. PMID 27517911 DOI: 10.3390/ijms17081297  0.226
2015 Morozov AN, Pardillo AD, Chatfield DC. Chloroperoxidase-Catalyzed Epoxidation of Cis-β-Methylstyrene: NH-S Hydrogen Bonds and Proximal Helix Dipole Change the Catalytic Mechanism and Significantly Lower the Reaction Barrier. The Journal of Physical Chemistry. B. 119: 14350-63. PMID 26452587 DOI: 10.1021/acs.jpcb.5b06731  0.225
2005 Lewandowska E, Chatfield DC. Regioselectivity of Michael additions to 3-(pyridin-3-yl or pyrimidin-2-yl)-propenoates and their N-oxides - Experimental and theoretical studies European Journal of Organic Chemistry. 3297-3303. DOI: 10.1002/ejoc.200500058  0.215
1996 Eurenius KP, Chatfield DC, Brooks BR, Hodoscek M. Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations International Journal of Quantum Chemistry. 60: 1189-1200. DOI: 10.1002/(Sici)1097-461X(1996)60:6<1189::Aid-Qua7>3.0.Co;2-W  0.199
2018 Chatfield DC, Morozov AN. Proximal Pocket Controls Alkene Oxidation Selectivity of Cytochrome P450 and Chloroperoxidase toward Small, Nonpolar Substrates. The Journal of Physical Chemistry. B. PMID 30052045 DOI: 10.1021/acs.jpcb.8b04279  0.174
2012 Morozov AN, Chatfield DC. Chloroperoxidase-catalyzed epoxidation of cis-β-methylstyrene: distal pocket flexibility tunes catalytic reactivity. The Journal of Physical Chemistry. B. 116: 12905-14. PMID 23020548 DOI: 10.1021/jp302763h  0.172
2015 Pardillo AD, Morozov AN, Chatfield DC. Proximal Pocket Hydrogen Bonds Significantly Influence the Mechanism of Chloroperoxidase Compound I Formation. The Journal of Physical Chemistry. B. 119: 12590-602. PMID 26339752 DOI: 10.1021/acs.jpcb.5b06324  0.17
2002 Das D, Eurenius KP, Billings EM, Sherwood P, Chatfield DC, Hodoŝĉek M, Brooks BR. Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method Journal of Chemical Physics. 117: 10534-10547. DOI: 10.1063/1.1520134  0.157
2010 Landrum JT, Chatfield DC, Mebel AM, Alvarez-Calderon F, Fernandez MV. The conformation of end-groups is one determinant of carotenoid topology suitable for high fidelity molecular recognition: a study of beta- and epsilon-end-groups. Archives of Biochemistry and Biophysics. 493: 169-74. PMID 19850003 DOI: 10.1016/J.Abb.2009.10.007  0.124
2014 Morozov AN, Roach JP, Kotzer M, Chatfield DC. A possible mechanism for redox control of human neuroglobin activity. Journal of Chemical Information and Modeling. 54: 1997-2003. PMID 24855999 DOI: 10.1021/ci5002108  0.122
2018 Chatfield DC, Morozov AN. Influence of Conserved Structural Elements of the Proximal Pocket in HEME-Thiolate Enzymes on Oxygen Insertion Reactions Biophysical Journal. 114: 585a. DOI: 10.1016/j.bpj.2017.11.3202  0.117
2013 Zhang R, He Q, Chatfield D, Wang X. Paramagnetic nuclear magnetic resonance relaxation and molecular mechanics studies of the chloroperoxidase-indole complex: insights into the mechanism of chloroperoxidase-catalyzed regioselective oxidation of indole. Biochemistry. 52: 3688-701. PMID 23634952 DOI: 10.1021/bi4002437  0.099
2007 Simovic D, Di M, Marks V, Chatfield DC, Rein KS. 1,3-dipolar cycloadditions of trimethylsilyldiazomethane revisited: steric demand of the dipolarophile and the influence on product distribution. The Journal of Organic Chemistry. 72: 650-3. PMID 17221990 DOI: 10.1021/Jo061838T  0.087
2002 Chatfield D. Christopher J. Cramer: Essentials of Computational Chemistry: Theories and Models Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 108: 367-368. DOI: 10.1007/S00214-002-0380-8  0.063
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