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Chemistry - A European Journal

Volumn 20, Issue 29, 2014, Pages 9045-9051

Molecular mechanism of a hotdog-fold Acyl-CoA thioesterase

(4) Cantu, David C a Ardèvol, Albert b,c Rovira, Carme b,d Reilly, Peter J a

a Iowa State University of Science and Technology (United States)

b UNIVERSITY OF BARCELONA (Spain)

c ETH ZURICH (Switzerland)

d INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA (Spain)

Author keywords

Car Parrinello; metadynamics; molecular dynamics; nucleophilic attack; protonation

Indexed keywords

AMINO ACIDS; ATOMS; BIOCHEMISTRY; BIOSYNTHESIS; FREE ENERGY; KETONES; MOLECULAR DYNAMICS; MOLECULAR MODELING; PROTONATION; SULFUR;

CAR-PARRINELLO; FATTY ACID BIOSYNTHESIS; FREE ENERGY LANDSCAPE; METADYNAMICS; METADYNAMICS SIMULATIONS; NUCLEOPHILIC ATTACK; POLYKETIDE BIOSYNTHESIS; QUANTUM MECHANICS/MOLECULAR MECHANICS;

REACTION KINETICS;

EID: 84904049850 PISSN: 09476539 EISSN: 15213765 Source Type: Journal
DOI: 10.1002/chem.201304228 Document Type: Article

Times cited : (20)

References (44)

1
- 77954011231
- D. C. Cantu, Y. Chen, P. J. Reilly, Protein Sci. 2010, 19, 1281-1295.
- (2010) Protein Sci. , vol.19 , pp. 1281-1295
- Cantu, D.C.¹ Chen, Y.² Reilly, P.J.³

2
- 78651318333
- DD 346.
- D. C. Cantu, Y. Chen, M. L. Lemons, P. J. Reilly, Nucleic Acids Res. 2011, 39, D 342 -D 346.
- (2011) Nucleic Acids Res. , vol.39 , pp. 342
- Cantu, D.C.¹ Chen, Y.² Lemons, M.L.³ Reilly, P.J.⁴

3
- 0026540411
- D. L. Ollis, E. Cheah, M. Cygler, B. Dijkstra, F. Frolow, S. M. Franken, M. Marel, S. J. Remington, I. Silman, J. Schrag, J. L. Sussman, K. H. G. Verschueren, A. Goldman, Protein Eng. 1992, 5, 197-211.
- (1992) Protein Eng. , vol.5 , pp. 197-211
- Ollis, D.L.¹ Cheah, E.² Cygler, M.³ Dijkstra, B.⁴ Frolow, F.⁵ Franken, S.M.⁶ Marel, M.⁷ Remington, S.J.⁸ Silman, I.⁹ Schrag, J.¹⁰ Sussman, J.L.¹¹ Verschueren, K.H.G.¹² Goldman, A.¹³

4
- 0030584655
- M. Leesong, B. S. Henderson, J. R. Gillig, J. M. Schwab, J. L. Smith, Structure 1996, 4, 253-264.
- (1996) Structure , vol.4 , pp. 253-264
- Leesong, M.¹ Henderson, B.S.² Gillig, J.R.³ Schwab, J.M.⁴ Smith, J.L.⁵

5
- 0025786062
- M. Pazirandeh, S. S. Chirala, S. J. Wakil, J. Biol. Chem. 1991, 266, 20946-20952.
- (1991) J. Biol. Chem. , vol.266 , pp. 20946-20952
- Pazirandeh, M.¹ Chirala, S.S.² Wakil, S.J.³

6
- 0242290213
- J. B. Thoden, Z. Zhuang, D. Dunaway-Mariano, H. M. Holden, J. Biol. Chem. 2003, 278, 43709-43716.
- (2003) J. Biol. Chem. , vol.278 , pp. 43709-43716
- Thoden, J.B.¹ Zhuang, Z.² Dunaway-Mariano, D.³ Holden, H.M.⁴

7
- 84865756646
- F. Song, J. B. Thoden, Z. Zhuang, J. Latham, M. Trujillo, H. M. Holden, D. Dunaway-Mariano, Biochemistry 2012, 51, 7000-7016.
- (2012) Biochemistry , vol.51 , pp. 7000-7016
- Song, F.¹ Thoden, J.B.² Zhuang, Z.³ Latham, J.⁴ Trujillo, M.⁵ Holden, H.M.⁶ Dunaway-Mariano, D.⁷

8
- 23944478334
- N. Kunishima, Y. Asada, M. Sugahara, J. Ishijima, Y. Nodake, M. Sugahara, M. Miyano, S. Kuramitsu, S. Yokoyama, M. Sugahara, J. Mol. Biol. 2005, 352, 212-228.
- (2005) J. Mol. Biol. , vol.352 , pp. 212-228
- Kunishima, N.¹ Asada, Y.² Sugahara, M.³ Ishijima, J.⁴ Nodake, Y.⁵ Sugahara, M.⁶ Miyano, M.⁷ Kuramitsu, S.⁸ Yokoyama, S.⁹ Sugahara, M.¹⁰

9
- 33744952844
- F. Song, Z. Zhuang, L. Finci, D. Dunaway-Mariano, R. Kniewel, J. A. Buglino, V. Solorzano, J. Wu, C. D. Lima, J. Biol. Chem. 2006, 281, 11028-11038.
- (2006) J. Biol. Chem. , vol.281 , pp. 11028-11038
- Song, F.¹ Zhuang, Z.² Finci, L.³ Dunaway-Mariano, D.⁴ Kniewel, R.⁵ Buglino, J.A.⁶ Solorzano, V.⁷ Wu, J.⁸ Lima, C.D.⁹

10
- 64349123693
- J. Cao, H. Xu, H. Zhao, W. Gong, D. Dunaway-Mariano, Biochemistry 2009, 48, 1293-1304.
- (2009) Biochemistry , vol.48 , pp. 1293-1304
- Cao, J.¹ Xu, H.² Zhao, H.³ Gong, W.⁴ Dunaway-Mariano, D.⁵

11
- 0035827163
- M. García-Viloca, C. Alhambra, D. G. Truhlar, J. Gao, J. Chem. Phys. 2001, 114, 9953-9958.
- (2001) J. Chem. Phys. , vol.114 , pp. 9953-9958
- García-Viloca, M.¹ Alhambra, C.² Truhlar, D.G.³ Gao, J.⁴

12
- 33745461413
- E. Derat, S. Shaik, J. Phys. Chem. B 2006, 110, 10526-10533.
- (2006) J. Phys. Chem. B , vol.110 , pp. 10526-10533
- Derat, E.¹ Shaik, S.²

13
- 3042524904
- C. I. Bayly, P. Cieplak, W. D. Cornell, P. A. Kollman, J. Phys. Chem. 1993, 97, 10269-10280.
- (1993) J. Phys. Chem. , vol.97 , pp. 10269-10280
- Bayly, C.I.¹ Cieplak, P.² Cornell, W.D.³ Kollman, P.A.⁴

14
- 34848879539
- X. Biarnés, A. Ardèvol, C. Rovira, A. Planas, A. Laio, M. Parrinello, J. Am. Chem. Soc. 2007, 129, 10686-10693.
- (2007) J. Am. Chem. Soc. , vol.129 , pp. 10686-10693
- Biarnés, X.¹ Ardèvol, A.² Rovira, C.³ Planas, A.⁴ Laio, A.⁵ Parrinello, M.⁶

15
- 78449250252
- A. Ardèvol, X. Biarnés, A. Planas, C. Rovira, J. Am. Chem. Soc. 2010, 132, 16058-16065.
- (2010) J. Am. Chem. Soc. , vol.132 , pp. 16058-16065
- Ardèvol, A.¹ Biarnés, X.² Planas, A.³ Rovira, C.⁴

16
- 83755162490
- X. Biarnés, A. Ardèvol, J. Iglesias-Fernández, A. Planas, C. Rovira, J. Am. Chem. Soc. 2011, 133, 20301-20309.
- (2011) J. Am. Chem. Soc. , vol.133 , pp. 20301-20309
- Biarnés, X.¹ Ardèvol, A.² Iglesias-Fernández, J.³ Planas, A.⁴ Rovira, C.⁵

17
- 84873486569
- A. Ardèvol, C. Rovira, Angew. Chem. 2011, 123, 11089-11093
- (2011) Angew. Chem. , vol.123 , pp. 11089-11093
- Ardèvol, A.¹ Rovira, C.²

18
- 80855133537
- Angew. Chem. Int. Ed. 2011, 50, 10897-10901.
- (2011) Angew. Chem. Int. Ed. , vol.50 , pp. 10897-10901

19
- 84887175860
- V. Rojas-Cervellera, A. Ardèvol, M. Boero, A. Planas, C. Rovira, Chem. Eur. J. 2013, 19, 14018-14023.
- (2013) Chem. Eur. J. , vol.19 , pp. 14018-14023
- Rojas-Cervellera, V.¹ Ardèvol, A.² Boero, M.³ Planas, A.⁴ Rovira, C.⁵

20
- 67749148628
- F. L. Gervasio, M. Boero, M. Parrinello, Angew. Chem. 2006, 118, 5734-5737
- (2006) Angew. Chem. , vol.118 , pp. 5734-5737
- Gervasio, F.L.¹ Boero, M.² Parrinello, M.³

21
- 33748578676
- Angew. Chem. Int. Ed. 2006, 45, 5606-5609.
- (2006) Angew. Chem. Int. Ed. , vol.45 , pp. 5606-5609

22
- 0004016501
- W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein, J. Chem. Phys. 1983, 79, 926-935.
- (1983) J. Chem. Phys. , vol.79 , pp. 926-935
- Jorgensen, W.L.¹ Chandrasekhar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

23
- 33748518255
- V. Hornak, R. Abel, A. Okur, B. Strockbine, A. Roitberg, C. Simmerling, Proteins 2006, 65, 712-725.
- (2006) Proteins , vol.65 , pp. 712-725
- Hornak, V.¹ Abel, R.² Okur, A.³ Strockbine, B.⁴ Roitberg, A.⁵ Simmerling, C.⁶

24
- 2942532422
- J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004, 25, 1157-1174.
- (2004) J. Comput. Chem. , vol.25 , pp. 1157-1174
- Wang, J.¹ Wolf, R.M.² Caldwell, J.W.³ Kollman, P.A.⁴ Case, D.A.⁵

26
- 84873719639
- see also.
- R. Salomon-Ferrer, D. A. Case, R. C. Walker, WIREs Comput. Mol. Sci. 2013, 3, 198-210; see also: http://ambermd.org.
- (2013) WIREs Comput. Mol. Sci. , vol.3 , pp. 198-210
- Salomon-Ferrer, R.¹ Case, D.A.² Walker, R.C.³

27
- 0029878720
- W. Humphrey, A. Dalke, K. Schulten, J. Molec. Graphics 1996, 14, 33-38.
- (1996) J. Molec. Graphics , vol.14 , pp. 33-38
- Humphrey, W.¹ Dalke, A.² Schulten, K.³

28
- 0037156101
- A. Laio, J. VandeVondele, U. Rothlisberger, J. Chem. Phys. 2002, 116, 6941-6947.
- (2002) J. Chem. Phys. , vol.116 , pp. 6941-6947
- Laio, A.¹ Vandevondele, J.² Rothlisberger, U.³

29
- 4243606192
- R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471-2474.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
- Car, R.¹ Parrinello, M.²

30
- 22944433884
- O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, D. Sebastiani, J. Chem. Phys. 2005, 122, 014113.
- (2005) J. Chem. Phys. , vol.122 , pp. 014113
- Von Lilienfeld, O.A.¹ Tavernelli, I.² Rothlisberger, U.³ Sebastiani, D.⁴

31
- 33645426115
- N. Troullier, J. L. Martins, Phys. Rev. B 1991, 43, 1993-2006.
- (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
- Troullier, N.¹ Martins, J.L.²

32
- 4243943295
- J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868.
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

33
- 67650045870
- L. Petersen, A. Ardèvol, C. Rovira, P. J. Reilly, J. Phys. Chem. B 2009, 113, 7331-7339.
- (2009) J. Phys. Chem. B , vol.113 , pp. 7331-7339
- Petersen, L.¹ Ardèvol, A.² Rovira, C.³ Reilly, P.J.⁴

34
- 77953625237
- L. Petersen, A. Ardèvol, C. Rovira, P. J. Reilly, J. Am. Chem. Soc. 2010, 132, 8291-8300.
- (2010) J. Am. Chem. Soc. , vol.132 , pp. 8291-8300
- Petersen, L.¹ Ardèvol, A.² Rovira, C.³ Reilly, P.J.⁴

35
- 78649572321
- I. J. Barker, L. Petersen, P. J. Reilly, J. Phys. Chem. B 2010, 114, 15389-15393.
- (2010) J. Phys. Chem. B , vol.114 , pp. 15389-15393
- Barker, I.J.¹ Petersen, L.² Reilly, P.J.³

36
- 34547809547
- S. Nosé, J. Chem. Phys. 1984, 81, 511-519.
- (1984) J. Chem. Phys. , vol.81 , pp. 511-519
- Nosé, S.¹

37
- 84943502952
- S. Nosé, Mol. Phys. 1984, 52, 255-268.
- (1984) Mol. Phys. , vol.52 , pp. 255-268
- Nosé, S.¹

38
- 0001538909
- W. G. Hoover, Phys. Rev. A 1985, 31, 1695-1697.
- (1985) Phys. Rev. A , vol.31 , pp. 1695-1697
- Hoover, W.G.¹

39
- 36449000062
- G. J. Martyna, M. L. Klein, M. E. Tuckerman, J. Chem. Phys. 1992, 97, 2635-2643.
- (1992) J. Chem. Phys. , vol.97 , pp. 2635-2643
- Martyna, G.J.¹ Klein, M.L.² Tuckerman, M.E.³

40
- 84904049021
- IBM Corporation and Max-Planck Institut, Stuttgart, 2000-2013
- IBM Corporation and Max-Planck Institut, Stuttgart, 2000-2013: http://cpmd.org.

41
- 0036790894
- A. Laio, M. Parrinello, Proc. Natl. Acad. Sci. USA 2002, 99, 12562-12566.
- (2002) Proc. Natl. Acad. Sci. USA , vol.99 , pp. 12562-12566
- Laio, A.¹ Parrinello, M.²

42
- 58149299971
- A. Laio, F. L. Gervasio, Rep. Prog. Phys. 2008, 71, 126601.
- (2008) Rep. Prog. Phys. , vol.71 , pp. 126601
- Laio, A.¹ Gervasio, F.L.²

43
- 33845922101
- M. Boero, T. Ikeda, E. Ito, K. Terakura, J. Am. Chem. Soc. 2006, 128, 16798-16807.
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 16798-16807
- Boero, M.¹ Ikeda, T.² Ito, E.³ Terakura, K.⁴

44
- 0041810451
- M. Iannuzzi, A. Laio, M. Parrinello, Phys. Rev. Lett. 2003, 90, 238302.
- (2003) Phys. Rev. Lett. , vol.90 , pp. 238302
- Iannuzzi, M.¹ Laio, A.² Parrinello, M.³

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