Overview
overview
- David Chatfield is a computational chemist with a research program focused on the catalytic cycles and structure/function relationships of heme enzymes, as described on the home page. David also loves to teach. His bread and butter is Physical Chemistry I and II, as well as Statistical Thermodynamics, and occasionally he teaches General Chemistry. David enjoys helping the Department and its students, faculty and staff to thrive as best he can. In his spare time, David is an avid bicyclist and swimmer, and he loves choral singing.
Publications
selected scholarly works & creative activities
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Article
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2018Proximal Pocket Controls Alkene Oxidation Selectivity of Cytochrome P450 and Chloroperoxidase toward Small, Nonpolar Substrates. Journal of Physical Chemistry B. 122:7828-7838.Full Text via DOI: 10.1021/acs.jpcb.8b04279 Web of Science: 000442437700004
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2016How the Proximal Pocket May Influence the Enantiospecificities of Chloroperoxidase-Catalyzed Epoxidations of Olefins. International Journal of Molecular Sciences. 17.Full Text via DOI: 10.3390/ijms17081297 Web of Science: 000382337900109
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2015Chloroperoxidase-Catalyzed Epoxidation of Cis-β-Methylstyrene: NH-S Hydrogen Bonds and Proximal Helix Dipole Change the Catalytic Mechanism and Significantly Lower the Reaction Barrier. Journal of Physical Chemistry B. 119:14350-14363.Full Text via DOI: 10.1021/acs.jpcb.5b06731 Web of Science: 000364796500002
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2015Proximal Pocket Hydrogen Bonds Significantly Influence the Mechanism of Chloroperoxidase Compound I Formation. Journal of Physical Chemistry B. 119:12590-12602.Full Text via DOI: 10.1021/acs.jpcb.5b06324 Web of Science: 000362384000004
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2014A Possible Mechanism for Redox Control of Human Neuroglobin Activity. Journal of Chemical Information and Modeling. 54:1997-2003.Full Text via DOI: 10.1021/ci5002108 Web of Science: 000339647000016
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2013Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of β-Cyclopentanedione in an Explicit Water Environment. Journal of Physical Chemistry A. 117:8437-8448.Full Text via DOI: 10.1021/jp401409y Web of Science: 000330145200012
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2012Chloroperoxidase-Catalyzed Epoxidation of cis-β-Methylstyrene: Distal Pocket Flexibility Tunes Catalytic Reactivity. Journal of Physical Chemistry B. 116:12905-12914.Full Text via DOI: 10.1021/jp302763h Web of Science: 000310482800002
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2011Enantiospecificity of Chloroperoxidase-Catalyzed Epoxidation: Biased Molecular Dynamics Study of a Cis-beta-Methylstyrene/Chloroperoxidase-Compound I Complex. Biophysical Journal. 100:1066-1075.Full Text via DOI: 10.1016/j.bpj.2010.12.3729 Web of Science: 000287624000034
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2010The 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.Full Text via DOI: 10.1016/j.abb.2009.10.007 Web of Science: 000273635900006
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20071‐3‐Dipolar Cycloadditions of Trimethylsilyldiazomethane Revisited: Steric Demand of the Dipolarophile and the Influence on Product Distribution.. ChemInform. 38:no-no.Full Text via DOI: 10.1002/chin.200721105
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20071,3-dipolar cycloadditions of trimethylsilyldiazomethane revisited: Steric demand of the dipolarophile and the influence on product distribution. Journal of Organic Chemistry. 72:650-653.Full Text via DOI: 10.1021/jo061838t Web of Science: 000243416300046
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2005Regioselectivity 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. 2005:3297-3303.Full Text via DOI: 10.1002/ejoc.200500058 Web of Science: 000231025500017
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2004Correlation times and adiabatic barriers for methyl rotation in SNase. Journal of Biomolecular NMR. 29:377-385.Full Text via DOI: 10.1023/B:JNMR.0000032553.13686.0b Web of Science: 000222211200015
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2004Theoretical and experimental study of the regioselectivity of Michael additions. European Journal of Organic Chemistry. 2004:313-322.Full Text via DOI: 10.1002/ejoc.200300523 Web of Science: 000188531600008
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2003Methyl dynamics in crystalline amino acids: MD and NMR. Journal of Computational Chemistry. 24:1052-1058.Full Text via DOI: 10.1002/jcc.10263 Web of Science: 000183359600005
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2002Optimization 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.Full Text via DOI: 10.1063/1.1520134
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2002Christopher J. Cramer: Essentials of Computational Chemistry: Theories and Models. Theoretical Chemistry Accounts. 108:367-368.Full Text via DOI: 10.1007/s00214-002-0380-8
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2000Methyl motional parameters in crystalline L-alanine: Molecular dynamics simulation and NMR. Journal of Physical Chemistry B. 104:11342-11348.Full Text via DOI: 10.1021/jp0018089 Web of Science: 000165600700053
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1996Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations. International Journal of Quantum Chemistry. 60:1189-1200.Full Text via DOI: 10.1002/(SICI)1097-461X(1996)60:6<1189::AID-QUA7>3.0.CO;2-W
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1995HIV-1 Protease Cleavage Mechanism Elucidated with Molecular Dynamics Simulation. Journal of the American Chemical Society. 117:5561-5572.Full Text via DOI: 10.1021/ja00125a018
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1993Preconditioned complex generalized minimal residual algorithm for dense algebraic variational equations in quantum reactive scattering. Journal of Chemical Physics. 99:2739-2751.Full Text via DOI: 10.1063/1.465182
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1992Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equations. Journal of Chemical Physics. 97:8322-8333.Full Text via DOI: 10.1063/1.463402
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1992Quantized transition-state structure in the cumulative reaction probabilities for the Cl + HCl, I + HI, and I + di reactions. Journal of Physical Chemistry. 96:57-63.Full Text via DOI: 10.1021/j100180a015
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1992State-selected chemical reaction dynamics at the S matrix level: Final-state specificities of near-threshold processes at low and high energies. Journal of Chemical Physics. 96:4313-4323.Full Text via DOI: 10.1063/1.462824
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1991Benchmark calculations of thermal reaction rates. I. Quantal scattering theory. Journal of Chemical Physics. 94:2040-2044.Full Text via DOI: 10.1063/1.459925
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1991Global Control of Suprathreshold Reactivity by Quantized Transition States. Journal of the American Chemical Society. 113:486-494.Full Text via DOI: 10.1021/ja00002a016
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1989Iterative methods for solving the non-sparse equations of quantum mechanical reactive scattering. Computer Physics Communications. 53:357-379.Full Text via DOI: 10.1016/0010-4655(89)90173-2
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Conference
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2018Influence of Conserved Structural Elements of the Proximal Pocket in HEME-Thiolate Enzymes on Oxygen Insertion Reactions. Biophysical Journal. 585A-585A.Web of Science: 000430563200684
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2015DFT study elucidates proximal pocket hydrogen bond influence on mechanism of compound I formation in chloroperoxidase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000411183300551
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2015Possible mechanism for redox control of human neuroglobin activity revealed by crystallography and simulation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000411183303832
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2014DFT study shows proximal-pocket hydrogen bonds significantly influence mechanism of Compound I formation in chloroperoxidase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000348455204752
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2014Establishing a new REU site at a large department: Challenges, rewards, and lessons learned. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000348457605240
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2013Disulfide bond in human neuroglobin determines heme-apoenzyme hydrogen bonding: A possible mechanism for redox control of neuroprotective activity. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000323851304308
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2013Versatility of chloroperoxidase catalytic function: Apoenzyme tunes reactivity of the active center. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000323851304307
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2012Comparitive quantum chemical study of thiolate, thiol, and hydrogen bonded thiol and thiolate proximal heme ligands on the rate determining step of CPO activation to Compound I. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000324475104589
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2012Molecular dynamic study of 1S2R transition state in Chloroperoxidase-catalyzed epoxidation of Cis-b-Methylstyrene. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000324475104569
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2011Insight into the structural basis of the enantiospecificity of chloroperoxidase-catalyzed epoxidation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000291982804206
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2011MD study of wildtype and mutant dehaloperoxidase: Insight into halophenol ligand stabilization and allosteric role of His55. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000291982804125
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2009PHYS 294-Molecular dynamics study of gate-keeper-residue switch in hybrid globin-peroxidase, DHP. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000207857808388
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2008PHYS 319-Hydration waters critically influence catalysis by CPO. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000270256307338
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2004Activation of the alpha carbon of an alpha, beta-unsaturated carbonyl compound toward nucleophilic attack: An experimental and theoretical study.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. U506-U506.Web of Science: 000223712802065
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2004MD/NMR characterization of internal motions of peptide toxins.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. U523-U523.Web of Science: 000223712802177
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2002Ab initio study of abnormal Michael addition.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. U166-U166.Web of Science: 000177422300845
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2001Study of backbone hydrogen motional parameters and entropy contribution using alpha-contoxin GI.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. U171-U171.Web of Science: 000168824701428
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1997Molecular dynamics of staphyloccocal nuclease. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 190-COMP.Web of Science: A1997XQ85701389
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1996Theoretical study of HIV-1 protease reaction mechanism using simulation with a hybrid QM/MM potential.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 168-COMP.Web of Science: A1996VA91501553
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Note
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Other Scholarly Work
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Review
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2000Quantized dynamical bottlenecks and transition state control of the reaction of D with H2: Effect of varying the total angular momentum. Journal of Chemical Physics. 8387-8408.Full Text via DOI: 10.1063/1.481443 Web of Science: 000086778300022
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1992Control of chemical reactivity by quantized transition states. Journal of Physical Chemistry. 2414-2421.Full Text via DOI: 10.1021/j100185a007
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Research
principal investigator on
- Faculty Development for Radiochemistry Ph.D. Program at FIU awarded by U.S. Nuclear Regulatory Commission 2015 - 2021
- Chloroperoxidase Catalytic Mechanisms awarded by General Medical Sciences 2008 - 2013
- Subaccount to 571264000 (Pilot Project 2) awarded by Environmental Health Sciences 2001 - 2004
investigator on
- Faculty Development for Radiochemistry Ph.D. Program at FIU awarded by U.S. Nuclear Regulatory Commission 2015 - 2021
Contact
full name
- David Chatfield
