-
1
-
-
9444226868
-
The world of beta- And gamma-peptides comprised of homologated proteinogenk amino acids and other components
-
Seebach D, Beck AK, Bierbaum DJ. The world of beta- and gamma-peptides comprised of homologated proteinogenk amino acids and other components. Chem Biodivers 2004;1:1111-1239.
-
(2004)
Chem Biodivers
, vol.1
, pp. 1111-1239
-
-
Seebach, D.1
Beck, A.K.2
Bierbaum, D.J.3
-
2
-
-
39449096464
-
Simulation of folding equilibria
-
Hecht S, Huc I, editors Wiley-VCH Verlag GmbH & Co. KGaA Weinheim
-
van Gunsteren WF, Gattin Z. Simulation of Folding Equilibria. In: Hecht S, Huc I, editors. Foldamers: structure, properties and applications. Wiley-VCH Verlag GmbH & Co. KGaA Weinheim; 2007; pp 173-192.
-
(2007)
Foldamers: Structure, Properties and Applications.
, pp. 173-192
-
-
Van Gunsteren, W.F.1
Gattin, Z.2
-
3
-
-
0141670369
-
Side-chain control of β-peptide secondary structures: Design principles
-
DOI 10.1046/j.1432-1033.2003.03756.x
-
Martinek TA, Fülöp F. Side-chain control of beta-peptide secondary structures - design principles. Euro J Biochem 2003;270:3657-3666. (Pubitemid 37123237)
-
(2003)
European Journal of Biochemistry
, vol.270
, Issue.18
, pp. 3657-3666
-
-
Martinek, T.A.1
Fulop, F.2
-
4
-
-
0346363226
-
Molecular dynamics simulations of small, peptides: Can one derive conformational preferences from ROESY spectra?
-
Peter C, Rueping M, Wömer HJ, Jaun B, Seebach D, van Gunsteren WF. Molecular dynamics simulations of small, peptides: can one derive conformational preferences from ROESY spectra? Chem-A Eur J 2003;9:5838-5849.
-
(2003)
Chem-A Eur J
, vol.9
, pp. 5838-5849
-
-
Peter, C.1
Rueping, M.2
Wömer, H.J.3
Jaun, B.4
Seebach, D.5
Van Gunsteren, W.F.6
-
5
-
-
0029856721
-
Probing the helical secondary structure of short-chain beta-peptides
-
Seebach D, Ciceri PE, Overhand M, Jaun B, Rigo D, Oberer L, Hommel U, Amstutz R, Widmer H. Probing the helical secondary structure of short-chain beta-peptides. Helvetica Chimica Acta 1996;79:2043-2066.
-
(1996)
Helvetica Chimica 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
-
6
-
-
11844249386
-
Relationship between side chain structure and 14-helix stability of beta(3)-peptides in water
-
Kritzer JA, Tirado-Rives J, Hart SA, Lear JD, Jorgensen WL, Schepartz A. Relationship between side chain structure and 14-helix stability of beta(3)-peptides in water. J Am Chem Soc 2005;127:167-178
-
(2005)
J Am Chem Soc
, vol.127
, pp. 167-178
-
-
Kritzer, J.A.1
Tirado-Rives, J.2
Hart, S.A.3
Lear, J.D.4
Jorgensen, W.L.5
Schepartz, A.6
-
7
-
-
0030800453
-
Studying the stability of a helical beta-heptapeptide by molecular dynamics simulations
-
Daura X, van Gunsteren WF, Rigo D, Jaun B, Seebach D. Studying the stability of a helical beta-heptapeptide by molecular dynamics simulations. Chem-A Eur J 1997;3:1410-1417.
-
(1997)
Chem-A Eur J
, vol.3
, pp. 1410-1417
-
-
Daura, X.1
Van Gunsteren, W.F.2
Rigo, D.3
Jaun, B.4
Seebach, D.5
-
8
-
-
77149131242
-
Comparing geometric and kinetic cluster algorithms for molecular simulation data
-
in press
-
Keller B, Daura X, van Gunsteren. WF. Comparing geometric and kinetic cluster algorithms for molecular simulation data. J Chem Phys, in press.
-
J Chem Phys
-
-
Keller, B.1
Daura, X.2
Van Gunsteren, W.F.3
-
9
-
-
75649129555
-
-
van Gunsteren WF, Billeter SR, Eising AA, Hünenberger PH, Krüger P, Mark AE, Scott WRP, Tironi IG. Biomoleuclar simulation: the GROMOS96 manual and user guide: vdf Hochschulverlag AG an der ETH Zürich. 1996.
-
(1996)
Biomoleuclar Simulation: The GROMOS96 Manual and User Guide: Vdf Hochschulverlag AG An der ETH Zürich
-
-
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
-
11
-
-
53849083470
-
Estimating the temperature dependence of peptide folding entropies and free enthalpies from total, energies in molecular dynamics simulations
-
Boned R, van Gunsteren WF, Daura X. Estimating the temperature dependence of peptide folding entropies and free enthalpies from total, energies in molecular dynamics simulations. Chem-A Eur J 2008;14:5039-5046.
-
(2008)
Chem-A Eur J
, vol.14
, pp. 5039-5046
-
-
Boned, R.1
Van Gunsteren, W.F.2
Daura, X.3
-
12
-
-
0008819754
-
The GROMOS biomolecular simulation program package
-
Scott WRP, Hünenberger PH, Tironi IG, Mark AE, Billeter SR, Fennen J, Torda AE, Huber T, Krüger P, van Gunsteren WF. The GROMOS biomolecular simulation program package. J Phys Chem A. 1999;103:3596-3607.
-
(1999)
J Phys Chem A.
, vol.103
, pp. 3596-3607
-
-
Scott, W.R.P.1
Hünenberger, P.H.2
Tironi, I.G.3
Mark, A.E.4
Billeter, S.R.5
Fennen, J.6
Torda, A.E.7
Huber, T.8
Krüger, P.9
Van Gunsteren, W.F.10
-
13
-
-
33646940952
-
Numerical-integration of Cartesian equations of motion of a system with constraints - Molecular-dynamics of n-alkanes
-
Ryckaert JP, Ciccotti G, Berendsen HJC. Numerical-integration of Cartesian equations of motion of a system with constraints - molecular-dynamics of n-alkanes. J Comput Phys 1977;23:327-341.
-
(1977)
J Comput Phys
, vol.23
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
14
-
-
33750587438
-
Molecular-dynamics with coupling to an external bath
-
Berendsen HJC, Postma JPM, van Gunsteren WF, Di Nola A, Haak JR. Molecular-dynamics with coupling to an external bath. J Chem Phys 1984;81:3684-3690.
-
(1984)
J Chem Phys
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Di Nola, A.4
Haak, J.R.5
-
15
-
-
0001158363
-
Monte Carlo studies of the dielectric properties of water-like models
-
Barker JA, Watts RO. Monte Carlo studies of the dielectric properties of water-like models. Mol Phys 1973;26:789-792.
-
(1973)
Mol Phys
, vol.26
, pp. 789-792
-
-
Barker, J.A.1
Watts, R.O.2
-
16
-
-
4544369164
-
A generalized reaction field method for molecular dynamics simulations
-
Tironi IG, Sperb R, Smith PE, van Gunsteren WF. A. generalized reaction field method for molecular dynamics simulations. J Chem Phys 1995;102:5451-5459.
-
(1995)
J Chem Phys
, vol.102
, pp. 5451-5459
-
-
Tironi, I.G.1
Sperb, R.2
Smith, P.E.3
Van Gunsteren, W.F.4
-
17
-
-
0000249851
-
Avoiding singularities and numerical instabilities in free-energy calculations based on molecular simulations
-
Beutler TC, Mark AE, Van Schaik RC, Gerber PR, van Gunsteren WF. Avoiding singularities and numerical instabilities in free-energy calculations based on molecular simulations. Chem Phys Lett 1994;222:529-539.
-
(1994)
Chem Phys Lett
, vol.222
, pp. 529-539
-
-
Beutler, T.C.1
Mark, A.E.2
Van Schaik, R.C.3
Gerber, P.R.4
Van Gunsteren, W.F.5
-
18
-
-
30444448249
-
The GROMOS software for biomolecular simulation: GROMOS05
-
Christen M, Hünenberger PH, Bakowies D, Baron R, Bürgi R, Geerke DP, Heinz TN, Kastenholz MA, Kräutler V, Oostenbrink C, Peter C, Trzesniak D, van Gunsteren WF. The GROMOS software for biomolecular simulation: GROMOS05. J Comput Chem 2005; 26: 1719-1751.
-
(2005)
J Comput Chem
, vol.26
, pp. 1719-1751
-
-
Christen, M.1
Hünenberger, P.H.2
Bakowies, D.3
Baron, R.4
Bürgi, R.5
Geerke, D.P.6
Heinz, T.N.7
Kastenholz, M.A.8
Kräutler, V.9
Oostenbrink, C.10
Peter, C.11
Trzesniak, D.12
Van Gunsteren, W.F.13
-
19
-
-
0035425883
-
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase
-
DOI 10.1002/jcc.1078
-
Schuler LD, Daura X, Van Gunsteren WF. An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. J Comput Chem 2001;22:1205-1218. (Pubitemid 32662797)
-
(2001)
Journal of Computational Chemistry
, vol.22
, Issue.11
, pp. 1205-1218
-
-
Schuler, L.D.1
Daura, X.2
Van Gunsteren, W.F.3
-
20
-
-
0033719853
-
The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol
-
Walser R, Mark AE, van Gunsteren WF, Lauterbach M, Wipff G. The effect of force-field parameters on properties of liquids: parametrization of a simple three-site model for methanol. J Chem Phys 2000:112:10450-10459.
-
(2000)
J Chem Phys
, vol.112
, pp. 10450-10459
-
-
Walser, R.1
Mark, A.E.2
Van Gunsteren, W.F.3
Lauterbach, M.4
Wipff, G.5
-
21
-
-
67549089673
-
Interpreting experimental data by using molecular simulation instead of model building
-
Gattin Z, Schwartz J, Mathad RI, Jaun B, van Gunsteren WF. Interpreting experimental data by using molecular simulation instead of model building. Chem-A Eur J 2009;15:6389-6398.
-
(2009)
Chem-A Eur J
, vol.15
, pp. 6389-6398
-
-
Gattin, Z.1
Schwartz, J.2
Mathad, R.I.3
Jaun, B.4
Van Gunsteren, W.F.5
-
22
-
-
67649205729
-
Influence of backbone fluorine substitution upon the folding equilibrium of a beta-heptapeptide
-
Gattin Z, van Gunsteren WF. Influence of backbone fluorine substitution upon the folding equilibrium of a beta-heptapeptide. J Phys Chem B 2009;113:8695-8703.
-
(2009)
J Phys Chem B
, vol.113
, pp. 8695-8703
-
-
Gattin, Z.1
Van Gunsteren, W.F.2
-
23
-
-
34247339716
-
Hierarchical analysis of conformational dynamics in biomolecules: Transition networks of metastable states
-
DOI 10.1063/1.2714539
-
Noé F, Horenko I, Schütte C, Smith JC. Hierarchical analysis of conformational dynamics in biomolecules: transition networks of metastable states. J Chem Phys 2007:126:155102. (Pubitemid 46644961)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.15
, pp. 155102
-
-
Noe, F.1
Horenko, I.2
Schutte, C.3
Smith, J.C.4
-
24
-
-
77951221374
-
-
Supplementary material
-
Supplementary material.
-
-
-
-
25
-
-
0035471135
-
Beta-peptides: From structure to functions
-
Cheng RP, Gellman SH, DeGrado WF. Beta-peptides: from structure to functions. Chem. Rev 2001;101:3219-3232.
-
(2001)
Chem. Rev
, vol.101
, pp. 3219-3232
-
-
Cheng, R.P.1
Gellman, S.H.2
Degrado, W.F.3
-
26
-
-
3843129852
-
Alpha- And beta-polypeptides show a different stability of helical secondary structure
-
DOI 10.1016/j.tet.2004.06.062, PII S0040402004009639
-
Soares T, Christen M, Hu K, van Gunsteren WF. Alpha- and betapolypeptides show a different stability of helical secondary structure. Tetrahedron 2004;60:7775-7780. (Pubitemid 39036922)
-
(2004)
Tetrahedron
, vol.60
, Issue.35
, pp. 7775-7780
-
-
Soares, T.1
Christen, M.2
Hu, K.3
Van Gunsteren, W.F.4
-
27
-
-
0035910479
-
The key to solving the protein-folding problem lies in an accurate description of the denatured state
-
DOI 10.1002/1521-3773(20010119)40:2<351::AID-ANIE351>3.0.CO;2-6
-
van Gunsteren WF, Bürgi R, Peter C, Daura X. The key to solving the protein-folding problem lies in an accurate description of the denatured state. Angewandte Chemie-Int Ed 2001;40:351-355. (Pubitemid 32114874)
-
(2001)
Angewandte Chemie - International Edition
, vol.40
, Issue.2
, pp. 351-355
-
-
Van Gunsteren, W.F.1
Brgi, R.2
Peter, C.3
Daura, X.4
-
28
-
-
4043089374
-
Beta(2)-amino acids - Syntheses, occurrence in natural products, and components of beta-peptides
-
Leiais G, Seebach D. Beta(2)-amino acids - syntheses, occurrence in natural products, and components of beta-peptides. Biopolymers 2004;76:206-243.
-
(2004)
Biopolymers
, vol.76
, pp. 206-243
-
-
Leiais, G.1
Seebach, D.2
|