David Chatfield
Publications
selected publications
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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.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-beta-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.
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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.
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2014A Possible Mechanism for Redox Control of Human Neuroglobin Activity. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 54:1997-2003.
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2013Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of beta-Cyclopentanedione in an Explicit Water Environment. JOURNAL OF PHYSICAL CHEMISTRY A. 117:8437-8448.
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2012Chloroperoxidase-Catalyzed Epoxidation of cis-beta-Methylstyrene: Distal Pocket Flexibility Tunes Catalytic Reactivity. JOURNAL OF PHYSICAL CHEMISTRY B. 116:12905-12914.
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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.
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2010The 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. 493:169-174.
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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.
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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.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.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.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.Full Text via DOI: 10.1002/jcc.10263 Web of Science: 000183359600005
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2000Methyl motional parameters in crystalline L-alanine: Molecular dynamics simulation and NMR. JOURNAL OF PHYSICAL CHEMISTRY B. 104.Full Text via DOI: 10.1021/jp0018089 Web of Science: 000165600700053
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1998Molecular dynamics of staphylococcal nuclease: Comparison of simulation with N-15 and C-13 NMR relaxation data. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 120.Full Text via DOI: 10.1021/ja972215n Web of Science: 000074039100020
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1998HIV-1 protease cleavage mechanism: A theoretical investigation based on classical MD simulation and reaction path calculations using a hybrid QM/MM potential. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 423.Full Text via DOI: 10.1016/S0166-1280(96)04875-0 Web of Science: 000072027800008
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Meeting Abstract
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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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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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2014Reactivity of chloroperoxidase, a promising bioengineering target, revealed through simulation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000348455204612
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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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2009MD study of origin of enantioselectivity in CPO-catalyzed epoxidation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000207857803637
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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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Proceedings Paper
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2007CyberBridges - A model collaboration infrastructure for e-Science. CCGRID 2007: SEVENTH IEEE INTERNATIONAL SYMPOSIUM ON CLUSTER COMPUTING AND THE GRID. 65-+.Web of Science: 000247002000008
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Review
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2000Quantized dynamical bottlenecks and transition state control of the reaction of D with H-2: Effect of varying the total angular momentum. JOURNAL OF CHEMICAL PHYSICS.Full Text via DOI: 10.1063/1.481443 Web of Science: 000086778300022
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chaired theses and dissertations
- pardillo, armando d., The Influence of the Proximal Amide Hydrogen Bonds and the Proximal Helix Dipole on the Catalytic Activity of Chloroperoxidase 2015
- D'Cunha, Cassian, Theoretical Study of Chloroperoxidase Catalyzed Chlorination of beta-Cyclopentanedione and Role of Water in the Chlorination Mechanism 2011
- Alvarez, Carlos Andres, Docking and simulation study of the enantiospecificity of chiral epoxidation reactions catalyzed by chloroperoxidase 2006
- D'Cunha, Cassian, A molecular simulation study of the utility of methyl groups as probes of protein packing and flexibility and maintaining the computational environment for computational biomolecular research 2003
Research
principal investigator on
- Faculty Development for Radiochemistry Ph.D. Program at FIU awarded by U.S. Nuclear Regulatory Commission 2015 - 2020
- Chloroperoxidase Catalytic Mechanisms awarded by National Institute of General Medical Sciences 2008 - 2013
- Subaccount to 571264000 (Pilot Project 2) awarded by National Institutes of Health 2001 - 2004
Teaching
teaching activities
- CHM3400-U01: Fundamentals of Physical Chemistry Spring Term 2019
- CHM5425-U01: Graduate Physical Chemistry Spring Term 2019
- CHM6935-B51: Graduate Seminar Spring Term 2019
- CHM6935-U01: Graduate Seminar Spring Term 2019
Contact
full name
- David Chatfield
visualizations
Recent publications and grants in Scholars@FIU
publication subject areas
- Biochemistry & Molecular Biology
- Biophysics
- Chemistry
- Computer Science
- Pharmacology & Pharmacy
- Physics
- Spectroscopy