"JOURNAL OF MOLECULAR BIOLOGY" . . "Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations."@en . "Dohn\u00E1lek, J." . "Kut\u00E1-Smatanov\u00E1, Ivana" . "RIV/00216224:14310/09:00028564!RIV13-AV0-14310___" . . . "RIV/00216224:14310/09:00028564" . . . . "Wade, R." . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "Klva\u0148a, Martin" . "Chaloupkov\u00E1, Radka" . "Eight mutants of the DhaA haloalkane dehalogenase carrying mutations at the residues lining two tunnels, previously observed by protein crystallography, were constructed and biochemically characterized. The mutants showed distinct catalytic efficiencies with the halogenated substrate 1,2,3-trichloropropane. Release pathways for the two dehalogenation products, 2,3-dichloropropane-1-ol and the chloride ion, as well as water molecules, were studied using classical and random acceleration molecular dynamics simulations. Five different pathways, denoted p1, p2a, p2b, p2c and p3, were identified. The individual pathways showed differing selectivity for the products: the chloride ion releases solely through p1 whereas the alcohol releases through all five pathways. Water molecules play a crucial role for release of both products by breakage of their hydrogen bonding interactions with the active site residues and shielding the charged chloride ion during its passage through a hydrophobic tunnel."@en . "Eight mutants of the DhaA haloalkane dehalogenase carrying mutations at the residues lining two tunnels, previously observed by protein crystallography, were constructed and biochemically characterized. The mutants showed distinct catalytic efficiencies with the halogenated substrate 1,2,3-trichloropropane. Release pathways for the two dehalogenation products, 2,3-dichloropropane-1-ol and the chloride ion, as well as water molecules, were studied using classical and random acceleration molecular dynamics simulations. Five different pathways, denoted p1, p2a, p2b, p2c and p3, were identified. The individual pathways showed differing selectivity for the products: the chloride ion releases solely through p1 whereas the alcohol releases through all five pathways. Water molecules play a crucial role for release of both products by breakage of their hydrogen bonding interactions with the active site residues and shielding the charged chloride ion during its passage through a hydrophobic tunnel." . . "000270624100020" . . . "14310" . . "2009" . . . "13"^^ . "0022-2836" . . . "Damborsk\u00FD, Ji\u0159\u00ED" . "10"^^ . "00" . "Pavlov\u00E1, Martina" . "[7115D77228FD]" . "P(GA201/07/0927), P(GA203/08/0114), P(IAA401630901), P(LC06010), S, Z(AV0Z40500505), Z(AV0Z60870520), Z(MSM0021622412), Z(MSM0021622413)" . . "10"^^ . . . . . . "332836" . "Koudel\u00E1kov\u00E1, T\u00E1\u0148a" . . "Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations." . . . . . . . "Prokop, Zbyn\u011Bk" . "Kut\u00FD, Michal" . "Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations."@en . "Kulh\u00E1nek, Petr" . . "Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations." . . . "Dvo\u0159\u00E1k, Pavel" . . . "DhaA haloalkane dehalogenase; mutations; ubstrate 1.2.3-trichloropropane"@en . . "Stsiapanava, A." .