NMR chemical shifts in the low-pH form of α-chymotrypsin. A QM/MM and ONIOM-NMR study

Theoretical Chemistry Accounts

Volumn 109, Issue 3, 2003, Pages 100-107

  Molina, Pablo A ^a   Sikorski, R Steven ^a   Jensen, Jan H ^a  

^a E11 SSH   (United States)

Author keywords

Ab initio; Low barrier hydrogen bonding; Nuclear magnetic resonance; Quantum mechanics molecular mechanics; Serine protease

Indexed keywords

ASPARTIC ACID; CARBON; CHYMOTRYPSIN A; HISTIDINE; NITROGEN; OXYGEN; SERINE; SERINE PROTEINASE;

ACIDITY; AMINO ACID ANALYSIS; CATALYSIS; CONFERENCE PAPER; ENZYME ACTIVITY; ENZYME DEGRADATION; GEOMETRY; HYDROGEN BOND; KINETICS; NUCLEAR MAGNETIC RESONANCE; POLARIZATION; PROTEIN INTERACTION; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM MECHANICS;

EID: 0038613083     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0415-1     Document Type: Conference Paper

References (53)

1. Robillard G, Shulman RG (1972) J Mol Biol 71:507
2. Robillard G, Shulman RG (1978) J Mol Biol 86:519
3. Bachovchin WW (1985) Proc Natl Acad Sci USA 82:7948
4. Frey PA, Whitt SA, Tobin JB (1994) Science 264:1927
5. Hibbert F, Emstey J (1990) Adv Phys Org Chem. 26:255
6. Ash EL, Sudmeier JL, De Fabo EC, Bachovchin WW (1997) Science 278:1128
7. Bao D, Huskey WP, Kettner CA, Jordan F (1999) J Am Chem Soc 121:4684
8. Ash EL, Sudmeier JL, Day R.M, Vincent M, Torchilin EV, Haddad KC, Bradshaw EM, Sanfrod DG, Bachovchin WW (2000) Proc Natl Acad Sci USA 97:10371
9. Lin J, Westler WM, Cleland WW, Markley JL, Frey PA (1998) Proc Natl Acad Sci USA 95:14664
10. (a) Porcuban MA, Neves DE, Rausch SK, Markley JL (1978) Biochemistry 17:4640;
11. (b) Markley JL, Ibanez IB (1978) Biochemistry 17:4627
12. Derewenda ZS, Derewenda U, Kobos PM (1994) J Mol Biol 241:83
13. Williamson MP, Asakura T (1993) J Magn Reson Ser B 10:63
14. Garcia-Viloca M, Gelabert R, Gonzalez-Lafont A, Moreno M, Lluch JM (1997) J Phys Chem A 101:8727
15. Warshel A, Papazyan A (1996) Proc Natl Acad Sci USA 93:13665
16. Guthrie JP (1996) Chem Biol 3:163
17. Kumar GA, McAllister MA (1998) J Org Chem 63:6968
18. Del Bene JE, Perera SA, Bartlett RJ (1999) J Phys Chem A 103:8121
19. Wei Y, de Dios A, McDermott AE (1999) J Am Chem Soc 121:10389
20. Scheiner SI, Gu Y, Kar T (2000) J Mol Struct (THEOCHEM) 500:441
21. Benzien J, Muller RP, Florian J, Warshel A (1998) J Phys Chem B. 102:2293
22. Warshel A (1991) Computer modeling of chemical reactions in enzymes and proteins. Wiley, New York
23. (a) Perakyla M, Kollman PA (2000) J Am Chem Soc 122:3436;
24. (b) Stanton RV, Perakyla M, Bakowies D, Kollman PA (1998) J Am Chem Soc 120:3448
25. Monard G, Loos M, Thery V, Baka K, Rivail J-L (1996) Int J Quantum Chem 58:153
26. Mulholland AJ, Lyne PD, Karplus M (2000) J Am Chem Soc 122:534
27. Cui Q, Karplus M (2000) J Phys Chem 104:3721
28. (a) Gordon MS, Freitag MA, Bandyopadhyay P, Jensen JH, Kairys V, Stevens WJ (2001) J Phys Chem A 105:293;
29. (b) Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Kraus M, Garmer D, Basch H, Cohen D (1996) J Chem Phys 105:1968
30. Karadakov PB, Morokuma K (2000) Chem Phys Lett 317:589
31. Blevins RA, Tulinski A (1985) J Biol Chem 260:4264
32. Molecular Simulations Inc (1998) QUANTA/CHARMm. Molecular Simulations, San Diego, CA
33. Stone AJ (1981) Chem Phys Lett 83:233
34. Minikis RM, Kairys V, Jensen JH (2001) J Phys Chem A 105:3829
35. Kairys V, Jensen JH (2000) J Phys Chem A 104:6656
36. King HF, Stanton RE, King H, Wyatt RE, Parr RG (1967) J Chem Phys 47:1936
37. Stevens WJ, Fink WH (1987) Chem Phys Lett 139:15
38. Bagus PS, Hermann K, Bauschlicher CW Jr (1984) J Chem Phys 80:4378
39. Head JD (1997) Int J Quantum Chem 65:827
40. Li H, Jensen JH (2002) Theor Chem Acc 107:211
41. (a) McWeeny R (1962) Phys Rev 126:1028;
42. (b) Ditchfield R (1974) Mol Phys 27:789;
43. (c) Dodds JL, McWeeny R, Sadlej AJ (1980) Mol Phys 41:1419;
44. (d) Wolinski K, Hilton JF, Pulay P (1990) J Am Chem Soc 112:8251
45. Pouchert CS (ed) (1993) The Aldrich library of NMR spectra, 2nd edn, vol 2. Aldrich Chemical Company
46. Menucci B, Martinez JM, Tomasi J (2001) J Phys Chem A 105:7287
47. (a) Boys SF (1966) In: Lowdin PO (ed) Quantum science of atoms, molecules and solids. Academic, New York, pp ;
48. (b) Edmiston C, Ruedenberg K (1963) Rev Mod Phys 35:457
49. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347
50. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T,. Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, revision A.6. Gaussian, Pittsburgh, PA
51. Lipscomb WN (1980) In: Darnall DW, Wilins RG (eds) Methods for determining metal ion environments in proteins. Elsevier, New York, pp
52. Kuhn P, Knapp M, Soltis SM, Ganshaw G, Thoene M, Bott R (1998) Biochemstry 37:13446
53. Kossiakoff AA, Spencer SA (1981) Biochemistry 20:6462