SCOPUS 정보 검색 플랫폼

Proteins: Structure, Function and Genetics

Volumn 48, Issue 3, 2002, Pages 487-496

Assessing equilibration and convergence in biomolecular simulations

(3) Smith, Lorna J a,c Daura, Xavier b Van Gunsteren, Wilfred F b

a UNIVERSITY OF OXFORD (United Kingdom)

b ETH ZURICH (Switzerland)

c UNIVERSITY OF OXFORD (United Kingdom)

Author keywords

GROMOS; Molecular dynamics; Peptide; Protein folding; Unfolded conformations

Indexed keywords

METHANOL; PEPTIDE; WATER;

AMINO ACID SEQUENCE; ARTICLE; HYDROGEN BOND; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN FOLDING; SIMULATION;

AMINO ACID SEQUENCE; COMPUTER SIMULATION; HYDROGEN BONDING; METHANOL; MODELS, MOLECULAR; MURAMIDASE; OLIGOPEPTIDES; PEPTIDE FRAGMENTS; PEPTIDES; PROTEIN CONFORMATION; PROTEIN FOLDING; SOLVENTS; WATER;

EID: 0037103003 PISSN: 08873585 EISSN: None Source Type: Journal
DOI: 10.1002/prot.10144 Document Type: Article

Times cited : (122)

References (21)

1
- 0032584783
- Reversible peptide folding in solution by molecular dynamics simulation
- (1998) J Mol Biol , vol.280 , pp. 925-932
- Daura, X.¹ Jaun, B.² Seebach, D.³ Van Gunsteren, W.F.⁴ Mark, A.E.⁵

2
- 0033556236
- Peptide folding: When simulation meets experiment
- (1999) Angew Chem Int Ed Eng , vol.38 , pp. 236-240
- Daura, X.¹ Gademann, K.² Jaun, B.³ Seebach, D.⁴ Van Gunsteren, W.F.⁵ Mark, A.E.⁶

3
- 0033518605
- Molecular dynamics of a 15-residue poly(L-alanine) in water: Helix formation and energetics
- (1999) J Am Chem Soc , vol.121 , pp. 605-612
- Takano, M.¹ Yamato, T.² Higo, J.³ Suyama, A.⁴ Nagayama, K.⁵

4
- 0034635340
- β-hairpin stability and folding: Molecular dynamics studies of the first β-hairpin of tendamistat
- (2000) J Mol Biol , vol.296 , pp. 255-268
- Bonvin, A.M.J.J.¹ Van Gunsteren, W.F.²

5
- 0034806777
- The β-peptide hairpin in solution: Conformational study of a β-hexapeptide in methanol by NMR spectroscopy and MD simulation
- (2001) J Am Chem Soc , vol.123 , pp. 2393-2404
- Daura, X.¹ Gademann, K.² Schafer, H.³ Jaun, B.⁴ Seebach, D.⁵ Van Gunsteren, W.F.⁶

6
- 0032561237
- Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution
- (1998) Science , vol.282 , pp. 740-744
- Duan, Y.¹ Kollman, P.A.²

7
- 0034510764
- Comparative study of the folding free energy landscape of a three-stranded β-sheet protein with explicit and implicit solvent models
- (2000) J Phys Chem B , vol.104 , pp. 12378-12383
- Bursulaya, B.D.¹ Brooks, C.L.²

8
- 0033548540
- Side-chain conformational disorder in a molten globule: Molecular dynamics simulations of the A-state of human α-lactalbumin
- (1999) J Mol Biol , vol.286 , pp. 1567-1580
- Smith, L.J.¹ Dobson, C.M.² Van Gunsteren, W.F.³

9
- 0034628913
- Towards a complete description of the structural and dynamic properties of the denatured state of barnase and the role of residual structure in folding
- (2000) J Mol Biol , vol.296 , pp. 1257-1282
- Wong, K.B.¹ Clarke, J.² Bond, C.J.³ Neira, J.L.⁴ Freund, S.M.V.⁵ Fersht, A.R.⁶ Daggett, V.⁷

10
- 0035895427
- Exploration of partially unfolded states of human α-lactalbumin by molecular dynamics simulation
- (2001) J Mol Biol , vol.306 , pp. 329-347
- Paci, E.¹ Smith, L.J.² Dobson, C.M.³ Karplus, M.⁴

11
- 0029856721
- Probing the helical secondary structure of short-chain β-peptides
- (1996) Helv Chim Acta , vol.79 , pp. 2043-2066
- Seebach, D.¹ Ciceri, P.E.² Overhand, M.³ Jaun, B.⁴ Rigo, D.⁵ Oberer, L.⁶ Hommel, U.⁷ Amstutz, R.⁸ Widmer, H.⁹

12
- 0033557181
- Folding-unfolding thermodynamics of a β-heptapeptide from equilibrium simulations
- (1999) Proteins Struct Funct Genet , vol.34 , pp. 269-280
- Daura, X.¹ Van Gunsteren, W.F.² Mark, A.E.³

13
- 0013852463
- Structure of hen-egg white lysozyme: A three dimensional Fourier synthesis at 2.0Å resolution
- (1965) Nature , vol.206 , pp. 757-761
- Blake, C.C.F.¹ Johnson, L.N.² Mair, G.A.³ North, A.C.T.⁴ Phillips, D.C.⁵ Sarma, V.R.⁶

14
- 0030320405
- Native-like secondary structure in a peptide from the alpha-domain of hen lysozyme
- (1996) Fold Design , vol.1 , pp. 473-484
- Yang, J.J.¹ Van den Berg, B.² Pitkeathly, M.³ Smith, L.J.⁴ Bolin, K.A.⁵ Keiderling, T.A.⁶ Redfield, C.⁷ Dobson, C.M.⁸ Radford, S.E.⁹

15
- 0003544049
- Vdf Hochschulverlag AG an der ETH Zürich
- (1996) Biomolecular simulation: the GROMOS96 manual and user guide , pp. 1-1024
- Van Gunsteren, W.F.¹ Billeter, S.R.² Eising, A.A.³ Hünenberger, P.H.⁴ Krüger, P.⁵ Mark, A.E.⁶ Scott, W.R.P.⁷ Tironi, I.G.⁸

16
- 0001974119
- SRLSQ refinement of triclinic lysozyme
- (1987) Acta Crystallogr A , vol.43 , Issue.SUPPL. , pp. 13
- Ramanadham, M.¹ Sieker, L.C.² Jensen, L.H.³

17
- 0002775934
- Interaction models for water in relation to protein hydration
- Pullman B, editor. Dordrecht: Reidel
- (1981) Intermolecular forces , pp. 331-342
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ Hermans, J.⁴

18
- 33750587438
- Molecular dynamics with coupling to an external bath
- (1984) J Chem Phys , vol.81 , pp. 3684-3690
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ Dinola, A.⁴ Haak, J.R.⁵

19
- 33646940952
- Berendsen HJC Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
- (1977) J Comput Phys , vol.23 , pp. 327-341
- Ryckaert, J.P.¹ Ciecotti, G.²

20
- 2142813682
- Computer simulation of molecular dynamics-methodology, applications, and perspectives in chemistry
- (1990) Angew Chem Int Ed Eng , vol.29 , pp. 992-1023
- Van Gunsteren, W.F.¹ Berendsen, H.J.C.²

21
- 2242491482
- Consistent dielectric properties of the simple point charge and extended point charge water models at 277 and 300K
- (1994) J Chem Phys , vol.100 , pp. 3169-3174
- Smith, P.E.¹ Van Gunsteren, W.F.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.