163 related articles for article (PubMed ID: 16509742)
1. Mechanism of triphosphate hydrolysis in aqueous solution: QM/MM simulations in water clusters.
Grigorenko BL; Rogov AV; Nemukhin AV
J Phys Chem B; 2006 Mar; 110(9):4407-12. PubMed ID: 16509742
[TBL] [Abstract][Full Text] [Related]
2. Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations.
Grigorenko BL; Nemukhin AV; Shadrina MS; Topol IA; Burt SK
Proteins; 2007 Feb; 66(2):456-66. PubMed ID: 17094109
[TBL] [Abstract][Full Text] [Related]
3. QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphate.
Grigorenko BL; Nemukhin AV; Topol IA; Cachau RE; Burt SK
Proteins; 2005 Aug; 60(3):495-503. PubMed ID: 15906320
[TBL] [Abstract][Full Text] [Related]
4. Reaction pathways and free energy barriers for alkaline hydrolysis of insecticide 2-trimethylammonioethyl methylphosphonofluoridate and related organophosphorus compounds: electrostatic and steric effects.
Xiong Y; Zhan CG
J Org Chem; 2004 Nov; 69(24):8451-8. PubMed ID: 15549820
[TBL] [Abstract][Full Text] [Related]
5. Dineopentyl phosphate hydrolysis: evidence for stepwise water attack.
Kamerlin SC; Williams NH; Warshel A
J Org Chem; 2008 Sep; 73(18):6960-9. PubMed ID: 18729515
[TBL] [Abstract][Full Text] [Related]
6. Theoretical studies on the hydrolysis of mono-phosphate and tri-phosphate in gas phase and aqueous solution.
Wang YN; Topol IA; Collins JR; Burt SK
J Am Chem Soc; 2003 Oct; 125(43):13265-73. PubMed ID: 14570503
[TBL] [Abstract][Full Text] [Related]
7. Molecular dynamics prediction of the mechanism of ester hydrolysis in water.
Gunaydin H; Houk KN
J Am Chem Soc; 2008 Nov; 130(46):15232-3. PubMed ID: 18939841
[TBL] [Abstract][Full Text] [Related]
8. Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.
Kamerlin SC; Haranczyk M; Warshel A
Chemphyschem; 2009 May; 10(7):1125-34. PubMed ID: 19301306
[TBL] [Abstract][Full Text] [Related]
9. Water-assisted reaction mechanism of monozinc beta-lactamases.
Dal Peraro M; Llarrull LI; Rothlisberger U; Vila AJ; Carloni P
J Am Chem Soc; 2004 Oct; 126(39):12661-8. PubMed ID: 15453800
[TBL] [Abstract][Full Text] [Related]
10. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
11. Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study.
Díaz N; Suárez D
J Phys Chem B; 2008 Jul; 112(28):8412-24. PubMed ID: 18570467
[TBL] [Abstract][Full Text] [Related]
12. A computational study of the deacylation mechanism of human butyrylcholinesterase.
Suárez D; Díaz N; Fontecilla-Camps J; Field MJ
Biochemistry; 2006 Jun; 45(24):7529-43. PubMed ID: 16768449
[TBL] [Abstract][Full Text] [Related]
13. The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations.
Wong KY; Gao J
Biochemistry; 2007 Nov; 46(46):13352-69. PubMed ID: 17966992
[TBL] [Abstract][Full Text] [Related]
14. Quantum mechanical/effective fragment potential (QM/EFP) study of phosphate monoester aminolysis in aqueous solution.
Ferreira DE; Florentino BP; Rocha WR; Nome F
J Phys Chem B; 2009 Nov; 113(44):14831-6. PubMed ID: 19817372
[TBL] [Abstract][Full Text] [Related]
15. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
Xiang Y; Warshel A
J Phys Chem B; 2008 Jan; 112(3):1007-15. PubMed ID: 18166038
[TBL] [Abstract][Full Text] [Related]
16. Minimum energy reaction profiles for ATP hydrolysis in myosin.
Grigorenko BL; Kaliman IA; Nemukhin AV
J Mol Graph Model; 2011 Nov; 31():1-4. PubMed ID: 21839658
[TBL] [Abstract][Full Text] [Related]
17. Density functional calculations of ATP systems. 2. ATP hydrolysis at the active site of actin.
Akola J; Jones RO
J Phys Chem B; 2006 Apr; 110(15):8121-9. PubMed ID: 16610915
[TBL] [Abstract][Full Text] [Related]
18. Mechanistic aspects of propene epoxidation by hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeolite framework of TS-1.
Stare J; Henson NJ; Eckert J
J Chem Inf Model; 2009 Apr; 49(4):833-46. PubMed ID: 19267473
[TBL] [Abstract][Full Text] [Related]
19. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study.
Lima MC; Coutinho K; Canuto S; Rocha WR
J Phys Chem A; 2006 Jun; 110(22):7253-61. PubMed ID: 16737277
[TBL] [Abstract][Full Text] [Related]
20. A combined QM/MM molecular dynamics simulations study of nitrate anion (NO3-) in aqueous solution.
Tongraar A; Tangkawanwanit P; Rode BM
J Phys Chem A; 2006 Nov; 110(47):12918-26. PubMed ID: 17125309
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]