Multistate multiscale docking study of the hydrolysis of toxic nerve agents by phosphotriesterase
暂无分享,去创建一个
[1] Z. Cao,et al. QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity. , 2022, Physical chemistry chemical physics : PCCP.
[2] F. Raushel,et al. From the Three-Dimensional Structure of Phosphotriesterase. , 2021, Biochemistry.
[3] R. Gupta,et al. Organophosphorus Nerve Agents: Types, Toxicity, and Treatments , 2020, Journal of toxicology.
[4] D. Major,et al. EnzyDock: Protein-Ligand Docking of Multiple Reactive States Along a Reaction Coordinate in Enzymes. , 2019, Journal of chemical theory and computation.
[5] Z. Cao,et al. A Comprehensive Understanding of Enzymatic Degradation of the G-Type Nerve Agent by Phosphotriesterase: Revised Role of Water Molecules and Rate-Limiting Product Release , 2019, ACS Catalysis.
[6] Pei-Xia Yan,et al. Manifestations of and risk factors for acute myocardial injury after acute organophosphorus pesticide poisoning , 2019, Medicine.
[7] Jaime Prilusky,et al. Automated Design of Efficient and Functionally Diverse Enzyme Repertoires. , 2018, Molecular cell.
[8] G. Manco,et al. Enzymatic detoxification: a sustainable means of degrading toxic organophosphate pesticides and chemical warfare nerve agents. , 2018 .
[9] Yaming Shan,et al. Binding modes of phosphotriesterase-like lactonase complexed with δ-nonanoic lactone and paraoxon using molecular dynamics simulations , 2017, Journal of biomolecular structure & dynamics.
[10] Shina Caroline Lynn Kamerlin,et al. Probing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase , 2016, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.
[11] F. Worek,et al. Detoxification of VX and Other V‐Type Nerve Agents in Water at 37 °C and pH 7.4 by Substituted Sulfonatocalix[4]arenes , 2016, Angewandte Chemie.
[12] J. Hupp,et al. Encapsulation of a Nerve Agent Detoxifying Enzyme by a Mesoporous Zirconium Metal-Organic Framework Engenders Thermal and Long-Term Stability. , 2016, Journal of the American Chemical Society.
[13] F. Raushel,et al. Chemical Mechanism of the Phosphotriesterase from Sphingobium sp. Strain TCM1, an Enzyme Capable of Hydrolyzing Organophosphate Flame Retardants. , 2016, Journal of the American Chemical Society.
[14] F. Raushel,et al. Variants of Phosphotriesterase for the Enhanced Detoxification of the Chemical Warfare Agent VR. , 2015, Biochemistry.
[15] F. Worek,et al. Detoxification of organophosphorus pesticides and nerve agents through RSDL: efficacy evaluation by (31)P NMR spectroscopy. , 2015, Toxicology letters.
[16] Stefan Grimme,et al. Low-Cost Quantum Chemical Methods for Noncovalent Interactions. , 2014, The journal of physical chemistry letters.
[17] Dan S. Tawfik,et al. Engineering V-type nerve agents detoxifying enzymes using computationally focused libraries. , 2013, ACS chemical biology.
[18] F. Raushel,et al. Enzymatic neutralization of the chemical warfare agent VX: evolution of phosphotriesterase for phosphorothiolate hydrolysis. , 2013, Journal of the American Chemical Society.
[19] B. Bahnson,et al. Human paraoxonase double mutants hydrolyze V and G class organophosphorus nerve agents. , 2013, Chemico-biological interactions.
[20] M. Balali-Mood,et al. Advances in toxicology and medical treatment of chemical warfare nerve agents , 2012, DARU Journal of Pharmaceutical Sciences.
[21] F. Raushel,et al. Enzymes for the homeland defense: optimizing phosphotriesterase for the hydrolysis of organophosphate nerve agents. , 2012, Biochemistry.
[22] Dan S. Tawfik,et al. Directed evolution of hydrolases for prevention of G-type nerve agent intoxication. , 2011, Nature chemical biology.
[23] Wei Wu,et al. Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase , 2009, J. Comput. Chem..
[24] J. Chen,et al. Reversed enantioselectivity of diisopropyl fluorophosphatase against organophosphorus nerve agents by rational design. , 2009, Journal of the American Chemical Society.
[25] Jianpeng Ma,et al. CHARMM: The biomolecular simulation program , 2009, J. Comput. Chem..
[26] Alexander D. MacKerell,et al. CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields , 2009, J. Comput. Chem..
[27] C. Cramer,et al. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. , 2009, The journal of physical chemistry. B.
[28] S. Almo,et al. Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase. , 2008, Biochemistry.
[29] Michael Eddleston,et al. Management of acute organophosphorus pesticide poisoning , 2008, The Lancet.
[30] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[31] Jiali Gao,et al. The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations. , 2007, Biochemistry.
[32] A. Gilbert,et al. Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations , 2007, J. Comput. Chem..
[33] Shi‐Lu Chen,et al. Theoretical study of the phosphotriesterase reaction mechanism. , 2007, The journal of physical chemistry. B.
[34] Giuseppe Manco,et al. The latent promiscuity of newly identified microbial lactonases is linked to a recently diverged phosphotriesterase. , 2006, Biochemistry.
[35] F. Raushel,et al. Mechanism for the hydrolysis of organophosphates by the bacterial phosphotriesterase. , 2004, Biochemistry.
[36] R. Ornstein,et al. Mobility of the active site bound paraoxon and sarin in zinc-phosphotriesterase by molecular dynamics simulation and quantum chemical calculation. , 2001, Journal of the American Chemical Society.
[37] F. Raushel,et al. The Binding of Substrate Analogs to Phosphotriesterase* , 2000, The Journal of Biological Chemistry.
[38] Yu-Chu Yang. Chemical Detoxification of Nerve Agent VX , 1999 .
[39] F. Raushel,et al. Three-dimensional structure of the zinc-containing phosphotriesterase with the bound substrate analog diethyl 4-methylbenzylphosphonate. , 1996, Biochemistry.
[40] F. Raushel,et al. Three-dimensional structure of phosphotriesterase: an enzyme capable of detoxifying organophosphate nerve agents. , 1994, Biochemistry.
[41] M. Karplus,et al. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations , 1983 .
[42] K. Kehe,et al. Toxicokinetic aspects of nerve agents and vesicants , 2020, Handbook of Toxicology of Chemical Warfare Agents.
[43] F. Raushel,et al. Catalytic mechanisms for phosphotriesterases. , 2013, Biochimica et biophysica acta.
[44] V. Rastogi,et al. Nucleotide sequence of a gene encoding an organophosphorus nerve agent degrading enzyme from Alteromonas haloplanktis , 1997, Journal of Industrial Microbiology and Biotechnology.