SCOPUS 정보 검색 플랫폼

Volumn 23, Issue 13, 2002, Pages 1236-1243

Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations

(3) Kuttel, Michelle a Brady, J W b Naidoo, Kevin J a

a UNIVERSITY OF CAPE TOWN (South Africa)

b Department of Obstetrics Gynecology (United States)

Author keywords

Carbohydrates; CHARMM; Force field; Free energy; Hydroxyl rotation; Hydroxymethyl; Saccharide solutions; WHAM

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; FREE ENERGY; GLUCOSE; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; THERMODYNAMIC PROPERTIES; TRANSPORT PROPERTIES;

FORCE FIELD; GALACTOSE; HYDROXYL ROTATION; HYDROXYMETHYL; MONOSACCHARIDES; SACCHARIDE SOLUTIONS;

POLYSACCHARIDES;

ALCOHOL DERIVATIVE; CARBOHYDRATE; GALACTOSE; GLUCOSE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; STEREOISOMERISM;

ALCOHOLS; CARBOHYDRATE CONFORMATION; CARBOHYDRATES; COMPUTER SIMULATION; GALACTOSE; GLUCOSE; MODELS, CHEMICAL; MOLECULAR STRUCTURE; STEREOISOMERISM;

EID: 0036771632 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10119 Document Type: Article

Times cited : (276)

References (42)

1
- 0001512278
- Himmel, M. E., Ed.; American Chemical Society: Washington, DC
- (2001) ACS Symposium Series: Glycosyl Hydrolases in Biomass Conversion , pp. 112
- Palma, R.¹ Himmel, M.E.² Liang, G.³ Brady, J.W.⁴

2
- 12044252945
- (1993) J Am Chem Soc , vol.115 , pp. 9196
- Hajduk, P.J.¹ Horita, D.A.² Lerner, L.E.³

3
- 84959938537
- (1994) J Carbohydr Chem , vol.13 , pp. 513
- Bock, K.¹ Duus, J.Ø.²

4
- 0342892105
- (1984) Tetrahedron Lett , vol.25 , pp. 1575
- Nishida, Y.¹ Ohrui, H.² Meguro, H.³

5
- 84963164448
- (1988) J Carbohydr Res , vol.7 , pp. 239
- Nishida, Y.¹ Ohrui, H.² Meguro, H.³

6
- 0001598448
- (1988) Carbohydr Res , vol.174 , pp. 354
- Bock, K.¹ Guzman, J.B.F.² Ogawa, S.³

7
- 0000557279
- (1993) J Am Chem Soc , vol.115 , pp. 5745
- Cramer, C.J.¹ Truhlar, D.G.²

8
- 0032576191
- (1998) J Am Chem Soc , vol.120 , pp. 10953
- Rockwell, G.D.¹ Grindley, T.B.²

9
- 0032522202
- (1998) J Am Chem Soc , vol.120 , pp. 3411
- Ma, B.¹ Schaefer, H.F.² Allinger, N.L.³

10
- 0038139737
- (1987) Carbohydr Res , vol.165 , pp. 1
- De Vries, N.K.¹ Buck, H.M.²

11
- 0037802089
- (1997) J Phys Chem B , vol.101 , pp. 2992
- Tvaroska, I.¹ Carver, J.P.²

12
- 0035845496
- Proc Natl Acad Sci USA 2001 , vol.98 , pp. 10541
- Kirschner, K.N.¹ Woods, R.J.²

13
- 0024288712
- (1988) Carbohydr Res , vol.180 , pp. 207
- Ha, S.N.¹ Giammona, A.² Field, M.³ Brady, J.W.⁴

14
- 0000997711
- (1996) J Comput Chem , vol.17 , pp. 450
- Reiling, S.¹ Schlenkrich, M.² Brickmann, J.³

15
- 84986522941
- (1994) J Comput Chem , vol.15 , pp. 1019
- Glennon, T.M.¹ Zheng, Y.² Le Grand, S.M.³ Shutzberg, B.A.⁴ Merz, K.M.⁵

16
- 33751155339
- (1995) J Phys Chem , vol.99 , pp. 3832
- Woods, R.J.¹ Dwek, R.A.² Edge, C.J.³

17
- 0029874823
- (1996) J Am Chem Soc , vol.118 , pp. 2078
- Senderowitz, H.¹ Parish, C.² Still, W.C.³

18
- 0034674529
- (2000) Carbohydr Res , vol.326 , pp. 194
- Momany, F.A.¹ Willett, J.L.²

19
- 0000438266
- (1996) J Comput Chem , vol.17 , pp. 1068
- Ott, K.¹ Meyer, B.²

20
- 0030992466
- (1997) J Am Chem Soc , vol.119 , pp. 2182
- Behrends, R.¹ Cowman, M.C.² Eggers, F.³ Eyring, E.M.⁴ Kaatze, U.⁵ Majewski, J.⁶ Petrucci, S.⁷ Richmann, K.-H.⁸ Riech, M.⁹

21
- 0000582517
- (2000) J Phys Chem B , vol.104 , pp. 4782
- Stenger, J.¹ Cowman, M.C.² Eggers, F.³ Eyring, E.M.⁴ Kaatze, U.⁵ Petrucci, S.⁶

22
- 0035942932
- (2001) J Phys Chem B , vol.105 , pp. 4742
- Best, R.E.¹ Jackson, G.E.² Naidoo, K.J.³

23
- 0032540692
- (1998) J Am Chem Soc , vol.120 , pp. 5771
- Simmerling, C.¹ Fox, T.² Kollman, P.A.³

24
- 33845183280
- (1989) J Am Chem Soc , vol.111 , pp. 5155
- Brady, J.W.¹

25
- 0001143767
- (1995) J Phys Chem , vol.99 , pp. 11339
- Schmidt, R.K.¹ Brady, J.W.² Teo, B.³

26
- 0001610866
- (1992) J Am Chem Soc , vol.114 , pp. 10010
- Murcko, M.A.¹ DiPaolo, R.A.²

27
- 0001626776
- (1987) J Comp Phys , vol.68 , pp. 237
- Mezei, M.¹

28
- 0000430018
- (1992) J Chem Phys , vol.97 , pp. 3639
- Hooft, R.W.W.¹ Van Eijck, B.P.² Kroon, J.³

29
- 0033577284
- (1999) J Am Chem Soc , vol.121 , pp. 2244
- Naidoo, K.J.¹ Brady, J.W.²

30
- 4243819810
- (1988) Phys Rev Lett , vol.61 , pp. 2635
- Ferrenberg, A.M.¹ Swendsen, R.H.²

31
- 33646987405
- (1989) Phys Rev Lett , vol.63 , pp. 1195
- Ferrenberg, A.M.¹ Swendsen, R.H.²

32
- 84986519238
- (1992) J Comput Chem , vol.13 , pp. 1011
- Kumar, S.¹ Bouzida, D.² Swendsen, R.H.³ Kollman, P.A.⁴ Rosenberg, J.M.⁵

33
- 0000202448
- (1999) J Comput Chem , vol.20 , pp. 1644
- Crouzy, S.¹ Baudry, J.² Smith, J.C.³ Roux, B.⁴

34
- 0001186767
- (1997) J Comput Chem , vol.17 , pp. 1269
- Kumar, S.¹ Payne, P.W.² Vasquez, M.³

35
- 84986497803
- (1995) J Comput Chem , vol.16 , pp. 1339
- Kumar, S.¹ Rosenberg, J.M.² Bouzida, D.³ Swendsen, R.H.⁴ Kollman, P.A.⁵

36
- 4344606960
- (1997) J Comput Chem , vol.18 , pp. 1450
- Bartels, C.¹ Karplus, M.²

37
- 0031648813
- (1998) J Phys Chem B , vol.102 , pp. 865
- Bartels, C.¹ Karplus, M.²

38
- 84986512474
- (1983) J Comput Chem , vol.4 , pp. 187
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

39
- 84946450438
- (1977) Mol Phys , vol.34 , pp. 1311
- Van Gunsteren, W.F.¹ Berendsen, H.J.C.²

40
- 0000198369
- (1965) Science , vol.147 , pp. 1038
- Brown, G.M.¹ Levey, H.A.²

41
- 84912567843
- (1992) J Comput Chem , vol.14 , pp. 263
- Dauchez, M.¹ Derreumaux, P.² Vergoten, G.³

42
- 0001262268
- (1990) Adv Biophys Chem , vol.1 , pp. 155
- Brady, J.W.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.