184 related articles for article (PubMed ID: 25306098)
1. Challenges in computational studies of enzyme structure, function and dynamics.
Carvalho AT; Barrozo A; Doron D; Kilshtain AV; Major DT; Kamerlin SC
J Mol Graph Model; 2014 Nov; 54():62-79. PubMed ID: 25306098
[TBL] [Abstract][Full Text] [Related]
2. Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.
Ferrer S; Ruiz-Pernía J; Martí S; Moliner V; Tuñón I; Bertrán J; Andrés J
Adv Protein Chem Struct Biol; 2011; 85():81-142. PubMed ID: 21920322
[TBL] [Abstract][Full Text] [Related]
3. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
Hu H; Lu Z; Parks JM; Burger SK; Yang W
J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
[TBL] [Abstract][Full Text] [Related]
4. Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology.
van der Kamp MW; Mulholland AJ
Biochemistry; 2013 Apr; 52(16):2708-28. PubMed ID: 23557014
[TBL] [Abstract][Full Text] [Related]
5. Computational enzymology: insight into biological catalysts from modelling.
van der Kamp MW; Mulholland AJ
Nat Prod Rep; 2008 Dec; 25(6):1001-14. PubMed ID: 19030602
[TBL] [Abstract][Full Text] [Related]
6. Modelling enzyme reaction mechanisms, specificity and catalysis.
Mulholland AJ
Drug Discov Today; 2005 Oct; 10(20):1393-402. PubMed ID: 16253878
[TBL] [Abstract][Full Text] [Related]
7. Protein dynamics and enzyme catalysis: insights from simulations.
McGeagh JD; Ranaghan KE; Mulholland AJ
Biochim Biophys Acta; 2011 Aug; 1814(8):1077-92. PubMed ID: 21167324
[TBL] [Abstract][Full Text] [Related]
8. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.
Hu H; Yang W
Annu Rev Phys Chem; 2008; 59():573-601. PubMed ID: 18393679
[TBL] [Abstract][Full Text] [Related]
9. [Computational chemistry approaches in studies on industrial enzymes].
Liu H
Sheng Wu Gong Cheng Xue Bao; 2019 Oct; 35(10):1819-1828. PubMed ID: 31668031
[TBL] [Abstract][Full Text] [Related]
10. Computational enzymology: modelling the mechanisms of biological catalysts.
Mulholland AJ
Biochem Soc Trans; 2008 Feb; 36(Pt 1):22-6. PubMed ID: 18208378
[TBL] [Abstract][Full Text] [Related]
11. In silico strategies toward enzyme function and dynamics.
Estácio SG
Adv Protein Chem Struct Biol; 2012; 87():249-92. PubMed ID: 22607758
[TBL] [Abstract][Full Text] [Related]
12. Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa.
Lonsdale R; Harvey JN; Manby FR; Mulholland AJ
J Comput Chem; 2011 Jan; 32(2):368-9; author reply 370-1. PubMed ID: 20652884
[TBL] [Abstract][Full Text] [Related]
13. Computer simulations of enzyme catalysis: methods, progress, and insights.
Warshel A
Annu Rev Biophys Biomol Struct; 2003; 32():425-43. PubMed ID: 12574064
[TBL] [Abstract][Full Text] [Related]
14. Structural and computational enzymology: bringing experiments and computations together.
Karabencheva T; Christov C
Adv Protein Chem Struct Biol; 2012; 87():1-4. PubMed ID: 22607750
[TBL] [Abstract][Full Text] [Related]
15. Computational enzymology.
Lodola A; Mulholland AJ
Methods Mol Biol; 2013; 924():67-89. PubMed ID: 23034746
[TBL] [Abstract][Full Text] [Related]
16. Computational enzymology.
Lonsdale R; Ranaghan KE; Mulholland AJ
Chem Commun (Camb); 2010 Apr; 46(14):2354-72. PubMed ID: 20309456
[TBL] [Abstract][Full Text] [Related]
17. Averaging techniques for reaction barriers in QM/MM simulations.
Cooper AM; Kästner J
Chemphyschem; 2014 Oct; 15(15):3264-9. PubMed ID: 25195924
[TBL] [Abstract][Full Text] [Related]
18. Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase.
Rojas-Cervellera V; Ardèvol A; Boero M; Planas A; Rovira C
Chemistry; 2013 Oct; 19(42):14018-23. PubMed ID: 24108590
[TBL] [Abstract][Full Text] [Related]
19. Can multiscale simulations unravel the function of metallo-enzymes to improve knowledge-based drug discovery?
Sgrignani J; Casalino L; Doro F; Spinello A; Magistrato A
Future Med Chem; 2019 Apr; 11(7):771-791. PubMed ID: 30938544
[TBL] [Abstract][Full Text] [Related]
20. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
Rosta E; Klähn M; Warshel A
J Phys Chem B; 2006 Feb; 110(6):2934-41. PubMed ID: 16471904
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]