177 related articles for article (PubMed ID: 23976893)
1. Computation of kinetic isotope effects for enzymatic reactions.
Gao J
Sci China Chem; 2012 Dec; 54(12):1841-1850. PubMed ID: 23976893
[TBL] [Abstract][Full Text] [Related]
2. Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.
Gao J; Wong KY; Major DT
J Comput Chem; 2008 Mar; 29(4):514-22. PubMed ID: 17722009
[TBL] [Abstract][Full Text] [Related]
3. Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.
Gao J; Major DT; Fan Y; Lin YL; Ma S; Wong KY
Methods Mol Biol; 2008; 443():37-62. PubMed ID: 18446281
[TBL] [Abstract][Full Text] [Related]
4. Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.
Gao J
Methods Enzymol; 2016; 577():359-88. PubMed ID: 27498645
[TBL] [Abstract][Full Text] [Related]
5. An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes.
Major DT; Gao J
J Chem Theory Comput; 2007 May; 3(3):949-60. PubMed ID: 26627415
[TBL] [Abstract][Full Text] [Related]
6. Kinetic isotope effects of L-Dopa decarboxylase.
Lin YL; Gao J
J Am Chem Soc; 2011 Mar; 133(12):4398-403. PubMed ID: 21366322
[TBL] [Abstract][Full Text] [Related]
7. Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
Wong KY; Xu Y; Xu L
Biochim Biophys Acta; 2015 Nov; 1854(11):1782-94. PubMed ID: 25936775
[TBL] [Abstract][Full Text] [Related]
8. Nuclear quantum effects and kinetic isotope effects in enzyme reactions.
Vardi-Kilshtain A; Nitoker N; Major DT
Arch Biochem Biophys; 2015 Sep; 582():18-27. PubMed ID: 25769515
[TBL] [Abstract][Full Text] [Related]
9. Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction.
Major DT; Heroux A; Orville AM; Valley MP; Fitzpatrick PF; Gao J
Proc Natl Acad Sci U S A; 2009 Dec; 106(49):20734-9. PubMed ID: 19926855
[TBL] [Abstract][Full Text] [Related]
10. Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution.
Liu M; Youmans KN; Gao J
Molecules; 2018 Oct; 23(10):. PubMed ID: 30326599
[TBL] [Abstract][Full Text] [Related]
11. Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction.
Major DT; York DM; Gao J
J Am Chem Soc; 2005 Nov; 127(47):16374-5. PubMed ID: 16305206
[TBL] [Abstract][Full Text] [Related]
12. Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase.
Wang M; Lu Z; Yang W
J Chem Phys; 2006 Mar; 124(12):124516. PubMed ID: 16599706
[TBL] [Abstract][Full Text] [Related]
13. Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions.
Giese TJ; Zeng J; Ekesan Ş; York DM
J Chem Theory Comput; 2022 Jul; 18(7):4304-4317. PubMed ID: 35709391
[TBL] [Abstract][Full Text] [Related]
14. Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase.
Garcia-Viloca M; Truhlar DG; Gao J
Biochemistry; 2003 Nov; 42(46):13558-75. PubMed ID: 14622003
[TBL] [Abstract][Full Text] [Related]
15. Can Alkaline Hydrolysis of γ-HCH Serve as a Model Reaction to Study Its Aerobic Enzymatic Dehydrochlorination by LinA?
Kannath S; Adamczyk P; Wu L; Richnow HH; Dybala-Defratyka A
Int J Mol Sci; 2019 Nov; 20(23):. PubMed ID: 31779285
[TBL] [Abstract][Full Text] [Related]
16. Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.
Acevedo O; Jorgensen WL
Acc Chem Res; 2010 Jan; 43(1):142-51. PubMed ID: 19728702
[TBL] [Abstract][Full Text] [Related]
17. Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5'-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase.
Lin YL; Gao J; Rubinstein A; Major DT
Biochim Biophys Acta; 2011 Nov; 1814(11):1438-46. PubMed ID: 21600315
[TBL] [Abstract][Full Text] [Related]
18. Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution.
Kannath S; Adamczyk P; Ferro-Costas D; Fernández-Ramos A; Major DT; Dybala-Defratyka A
J Chem Theory Comput; 2020 Feb; 16(2):847-859. PubMed ID: 31904954
[TBL] [Abstract][Full Text] [Related]
19. A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.
Wong KY; Gao J
J Chem Theory Comput; 2008 Sep; 4(9):1409-1422. PubMed ID: 19749977
[TBL] [Abstract][Full Text] [Related]
20. Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction.
Chakraborty A; Zhao Y; Lin H; Truhlar DG
J Chem Phys; 2006 Jan; 124(4):044315. PubMed ID: 16460170
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]