-
1
-
-
0035910479
-
The key to solving the protein-folding problem lies in an accurate description of the denatured state
-
W.F. van Gunsteren, R. Bürgi, C. Peter, X. Daura. The key to solving the protein-folding problem lies in an accurate description of the denatured state. Angew. Chem. Int. Ed, Eng., 40, 351 (2001).
-
(2001)
Angew. Chem. Int. Ed, Eng
, vol.40
, pp. 351
-
-
van Gunsteren, W.F.1
Bürgi, R.2
Peter, C.3
Daura, X.4
-
2
-
-
0035905573
-
-
A.R. Dinner, M. Karplus. Comment on the communication. The key to solving the protein-folding problem lies in an accurate description of the denatured state by van Gunsteren et al. Angew. Chem, Int. Ed. Eng., 40, 4615 (2001).
-
A.R. Dinner, M. Karplus. Comment on the communication. The key to solving the protein-folding problem lies in an accurate description of the denatured state by van Gunsteren et al. Angew. Chem, Int. Ed. Eng., 40, 4615 (2001).
-
-
-
-
3
-
-
36949019010
-
-
W.F. van Gunsteren, R. Bürgi, C Peter, X. Daura. Reply to the comment on the communication by van Gunsteren et al. Angew. Chem, Int. Ed. Eng., 40, 351 (2001)
-
W.F. van Gunsteren, R. Bürgi, C Peter, X. Daura. Reply to the comment on the communication by van Gunsteren et al. Angew. Chem, Int. Ed. Eng., 40, 351 (2001)
-
-
-
-
4
-
-
0035905564
-
-
Angew. Chem, Int. Ed., 40, 4616-4618, 2001.
-
(2001)
Chem, Int. Ed
, vol.40
, pp. 4616-4618
-
-
Angew1
-
5
-
-
0014364651
-
Protein denaturation
-
C Tanford. Protein denaturation. Adv. Protein Chem., 23, 121 (1968).
-
(1968)
Adv. Protein Chem
, vol.23
, pp. 121
-
-
Tanford, C.1
-
7
-
-
0001931668
-
Unfolded proteins, compact states and molten globules
-
CM. Dobson. Unfolded proteins, compact states and molten globules. Curr. Opin, Struct. Biol., 2, 6 (1992).
-
(1992)
Curr. Opin, Struct. Biol
, vol.2
, pp. 6
-
-
Dobson, C.M.1
-
8
-
-
0842281551
-
Principles of protein folding, misfolding and aggregation
-
CM. Dobson. Principles of protein folding, misfolding and aggregation. Semin. Cell Dev. Biol., 15, 3 (2004).
-
(2004)
Semin. Cell Dev. Biol
, vol.15
, pp. 3
-
-
Dobson, C.M.1
-
9
-
-
0028466243
-
Protein-folding-solid evidence for molten globules
-
C.M. Dobson. Protein-folding-solid evidence for molten globules. Curr. Biol., 4, 636 (1994).
-
(1994)
Curr. Biol
, vol.4
, pp. 636
-
-
Dobson, C.M.1
-
10
-
-
0034581327
-
Role of the molten globule state in protein folding
-
M. Arai, K. Kuwajima. Role of the molten globule state in protein folding. Adv. Protein Chem., 53, 209 (2000).
-
(2000)
Adv. Protein Chem
, vol.53
, pp. 209
-
-
Arai, M.1
Kuwajima, K.2
-
11
-
-
0025764757
-
Interleukin-4: A prototypic immunoregulatory lymphokine
-
W.E. Paul. Interleukin-4: a prototypic immunoregulatory lymphokine. Blood, 77, 1859(1991).
-
(1991)
Blood
, vol.77
, pp. 1859
-
-
Paul, W.E.1
-
12
-
-
0033010373
-
The IL-4 receptor: Signaling mechanisms and biologic functions
-
K. Nelms, A.D. Keegan, J. Zamorano, J.J. Ryan, W.E. Paul. The IL-4 receptor: signaling mechanisms and biologic functions. Annu. Rev. Immunol., 17, 701 (1999).
-
(1999)
Annu. Rev. Immunol
, vol.1
, Issue.7
, pp. 701
-
-
Nelms, K.1
Keegan, A.D.2
Zamorano, J.3
Ryan, J.J.4
Paul, W.E.5
-
13
-
-
0028201726
-
Acquisition of lymphokine-producing phenotype by CD4 + T-cells
-
R.A. Seder, WE. Paul. Acquisition of lymphokine-producing phenotype by CD4 + T-cells. Annu. Rev, Immunol., 12, 635 (1994).
-
(1994)
Annu. Rev, Immunol
, vol.12
, pp. 635
-
-
Seder, R.A.1
Paul, W.E.2
-
14
-
-
0034683059
-
The interleukin-4-receptor: From recognition mechanism to pharmacological target structure
-
P. Reinemer, W. Sebald, A. Duschl. The interleukin-4-receptor: from recognition mechanism to pharmacological target structure. Angew. Chem. Int. Ed, Eng., 39, 2834 (2000).
-
(2000)
Angew. Chem. Int. Ed, Eng
, vol.39
, pp. 2834
-
-
Reinemer, P.1
Sebald, W.2
Duschl, A.3
-
15
-
-
0026509059
-
Human interleukin-4: The solution structure of a 4-helix bundle protein
-
L.J. Smith, C. Redfield, J. Boyd, G.M.P. Lawrence, R.A.G. Smith, C.M. Dobson. Human interleukin-4: the solution structure of a 4-helix bundle protein. J. Mol. Biol., 224, 899 (1992).
-
(1992)
J. Mol. Biol
, vol.224
, pp. 899
-
-
Smith, L.J.1
Redfield, C.2
Boyd, J.3
Lawrence, G.M.P.4
Smith, R.A.G.5
Dobson, C.M.6
-
16
-
-
0026764439
-
3-dimensional solution structure of human interleukin-4 by multidimensional heteronuclear magneticresonance spectroscopy
-
R. Powers, D.S. Garrett, C.J. Marchand, E.A. Frieden, A.M. Gronenborn, G.M. Clore. 3-dimensional solution structure of human interleukin-4 by multidimensional heteronuclear magneticresonance spectroscopy. Science, 256, 1673 (1992).
-
(1992)
Science
, vol.256
, pp. 1673
-
-
Powers, R.1
Garrett, D.S.2
Marchand, C.J.3
Frieden, E.A.4
Gronenborn, A.M.5
Clore, G.M.6
-
17
-
-
0026661731
-
Crystal structure of human recombinant interleukin-4 at 2.25 Å resolution
-
A. Wlodawer, A. Pavlovsky, A. Gustchina. Crystal structure of human recombinant interleukin-4 at 2.25 Å resolution. FEBS Lett., 309, 59 (1992).
-
(1992)
FEBS Lett
, vol.309
, pp. 59
-
-
Wlodawer, A.1
Pavlovsky, A.2
Gustchina, A.3
-
18
-
-
0026699913
-
Crystal-structure of recombinant human interleukin-4
-
M.R. Walter, W.J. Cook, B.G. Zhao, R.P. Cameron, S.E. Ealick, R.L. Walter, P. Reichert, T.L. Naganbushan, P.P. Trotta, C.E. Bugg. Crystal-structure of recombinant human interleukin-4. J. Biol Chem., 267, 20371 (1992).
-
(1992)
J. Biol Chem
, vol.267
, pp. 20371
-
-
Walter, M.R.1
Cook, W.J.2
Zhao, B.G.3
Cameron, R.P.4
Ealick, S.E.5
Walter, R.L.6
Reichert, P.7
Naganbushan, T.L.8
Trotta, P.P.9
Bugg, C.E.10
-
19
-
-
0028914794
-
Human interleukin-4 and variant R88Q: Phasing X-ray diffraction data by molecular replacement using X-ray and nuclear-magnetic-resonance models
-
T. Müller, F. Oehlenschlager, M. Buehner. Human interleukin-4 and variant R88Q: phasing X-ray diffraction data by molecular replacement using X-ray and nuclear-magnetic-resonance models. J, Mol. Biol., 247, 360 (1995).
-
(1995)
J, Mol. Biol
, vol.247
, pp. 360
-
-
Müller, T.1
Oehlenschlager, F.2
Buehner, M.3
-
20
-
-
0025162844
-
Structural design and molecular evolution of a cytokine receptor super-family
-
J.F. Bazan. Structural design and molecular evolution of a cytokine receptor super-family. Proc Natl. Acad, Sci. USA, 87, 6934 (1990).
-
(1990)
Proc Natl. Acad, Sci. USA
, vol.87
, pp. 6934
-
-
Bazan, J.F.1
-
21
-
-
0028425473
-
Comparison of four independently determined structures of human recombinant interleukin-4
-
L.J. Smith, C, Redfield, R.A.G. Smith, C.M. Dobson, G.M. Core, A.M. Gronenborn, M.R. Walter, T.L. Naganbushan, A. Wlodawer. Comparison of four independently determined structures of human recombinant interleukin-4. Nat. Struct. Biol., 1, 301 (1994).
-
(1994)
Nat. Struct. Biol
, vol.1
, pp. 301
-
-
Smith, L.J.1
Redfield, C.2
Smith, R.A.G.3
Dobson, C.M.4
Core, G.M.5
Gronenborn, A.M.6
Walter, M.R.7
Naganbushan, T.L.8
Wlodawer, A.9
-
22
-
-
0026478643
-
Loop mobility in a four-helix-bundle protein: N NMR relaxation measurements on human interleukin-4
-
C Redfield, J. Boyd, L.J. Smith, R.A.G. Smith, CM. Dobson. Loop mobility in a four-helix-bundle protein: N NMR relaxation measurements on human interleukin-4. Biochemistry, 31, 10431 (1992).
-
(1992)
Biochemistry
, vol.31
, pp. 10431
-
-
Redfield, C.1
Boyd, J.2
Smith, L.J.3
Smith, R.A.G.4
Dobson, C.M.5
-
23
-
-
0028367331
-
Structural, characterization of a highly-ordered molten globule at low pH
-
C. Redfield, R.A.G. Smith, C.M. Dobson. Structural, characterization of a highly-ordered molten globule at low pH. Nat. Struct. Biol., 1, 23 (1994).
-
(1994)
Nat. Struct. Biol
, vol.1
, pp. 23
-
-
Redfield, C.1
Smith, R.A.G.2
Dobson, C.M.3
-
24
-
-
0026630480
-
Simulation of the thermal denaturation of hen egg-white lysozyme-trapping the molten globule state
-
A.E. Mark, W.F. van Gunsteren. Simulation of the thermal denaturation of hen egg-white lysozyme-trapping the molten globule state. Biochemistry, 31, 7745 (1992).
-
(1992)
Biochemistry
, vol.31
, pp. 7745
-
-
Mark, A.E.1
van Gunsteren, W.F.2
-
25
-
-
0026694167
-
A model of the molten globule state from molecular-dynamics simulations
-
V Dagget, M. Levitt. A model of the molten globule state from molecular-dynamics simulations. Proc. Natl. Acad. Sci. USA, 89, 5142(1992).
-
(1992)
Proc. Natl. Acad. Sci. USA
, vol.89
, pp. 5142
-
-
Dagget, V.1
Levitt, M.2
-
26
-
-
0033168453
-
Molecular dynamics simulations of human a-lactalbumin: Changes to the structural and dynamical properties of the protein at low pH
-
L.J. Smith, C.M. Dobson, W.F. van Gunsteren. Molecular dynamics simulations of human a-lactalbumin: changes to the structural and dynamical properties of the protein at low pH. Proteins, 36, 77 (1999).
-
(1999)
Proteins
, vol.36
, pp. 77
-
-
Smith, L.J.1
Dobson, C.M.2
van Gunsteren, W.F.3
-
27
-
-
0033548540
-
Side-chain conformational disorder in a molten globule: Molecular dynamics simulations of the A-state of human a-lactalbumin
-
L.J. Smith, C.M. Dobson, W.F. van Gunsteren. Side-chain conformational disorder in a molten globule: molecular dynamics simulations of the A-state of human a-lactalbumin. J. Mol Biol., 286, 1567 (1999).
-
(1999)
J. Mol Biol
, vol.286
, pp. 1567
-
-
Smith, L.J.1
Dobson, C.M.2
van Gunsteren, W.F.3
-
28
-
-
0041819710
-
Relative stability of protein structures determined by X-ray crystallography or NMR-spectroscopy: A molecular dynamics simulation study
-
H. Fan, A.E. Mark. Relative stability of protein structures determined by X-ray crystallography or NMR-spectroscopy: a molecular dynamics simulation study. Proteins, 53, 111 (2003).
-
(2003)
Proteins
, vol.53
, pp. 111
-
-
Fan, H.1
Mark, A.E.2
-
29
-
-
0031834850
-
Importance of explicit salt ions for protein stability in molecular dynamics simulation
-
G.T. Ibragimova, R.C. Wade. Importance of explicit salt ions for protein stability in molecular dynamics simulation. Biophys. J, 74, 2906 (1998).
-
(1998)
Biophys. J
, vol.74
, pp. 2906
-
-
Ibragimova, G.T.1
Wade, R.C.2
-
30
-
-
0031763268
-
Effects of counter-ions and volume on the simulated dynamics of solvated proteins. Application to the activation domain of procarboxypeptidase B
-
M.A. Marti-Renom, J.M. Mas, B. Oliva, E. Querol, F.X. Aviles. Effects of counter-ions and volume on the simulated dynamics of solvated proteins. Application to the activation domain of procarboxypeptidase B. Protein Eng., 11, 881 (1998).
-
(1998)
Protein Eng
, vol.11
, pp. 881
-
-
Marti-Renom, M.A.1
Mas, J.M.2
Oliva, B.3
Querol, E.4
Aviles, F.X.5
-
31
-
-
0033135037
-
-
+ ions on simulated structure and dynamics of beta ARK1. PH domain. Proteins Struct. Funct. Genet., 35, 206 (1999).
-
+ ions on simulated structure and dynamics of beta ARK1. PH domain. Proteins Struct. Funct. Genet., 35, 206 (1999).
-
-
-
-
32
-
-
0035664220
-
The investigation of the effects of counterions in protein dynamics simulations
-
P. Drabik, A. Liwo, C Czaplewski, J. Ciarkowski, The investigation of the effects of counterions in protein dynamics simulations. Protein Eng., 14, 747 (2001).
-
(2001)
Protein Eng
, vol.14
, pp. 747
-
-
Drabik, P.1
Liwo, A.2
Czaplewski, C.3
Ciarkowski, J.4
-
33
-
-
84986518863
-
AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions
-
P.K. Weiner, P.A. Kollman. AMBER: assisted model building with energy refinement. A general program for modeling molecules and their interactions. J. Comput. Chem., 2, 287 (1981).
-
(1981)
J. Comput. Chem
, vol.2
, pp. 287
-
-
Weiner, P.K.1
Kollman, P.A.2
-
34
-
-
0029011701
-
A 2nd generation force-field for the simulation of proteins, nucleicacids and organic-molecules
-
May
-
W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, D.M. Ferguson, D.C Spellmeyer, T. Fox, J.W. Caldwell, P.A. Kollman. A 2nd generation force-field for the simulation of proteins, nucleicacids and organic-molecules. J. Am. Chem. Soc., 117(19), 5179 (1995) May.
-
(1995)
J. Am. Chem. Soc
, vol.117
, Issue.19
, pp. 5179
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
35
-
-
0029633186
-
-
D.A. Pearlman, D.A. Case, J.W. Caldwell, W.S. Ross, TE. Cheatham III, S. DeBolt, D. Ferguson, G. Seibel, P.A. Kollman. AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. Comput. Phys. Commun., 91, 1 (1995).
-
D.A. Pearlman, D.A. Case, J.W. Caldwell, W.S. Ross, TE. Cheatham III, S. DeBolt, D. Ferguson, G. Seibel, P.A. Kollman. AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. Comput. Phys. Commun., 91, 1 (1995).
-
-
-
-
36
-
-
84986512474
-
CHARMM: A program for macromolecular energy, minimization and dynamics calculations
-
B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, M. Karplus. CHARMM: a program for macromolecular energy, minimization and dynamics calculations. J. Comput. Chem., 4, 187 (1983).
-
(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
-
37
-
-
6344260593
-
An all-atom, empirical energy function for the simulation of nucleic acids
-
A.D. MacKerell Jr., J. Wirkiewicz-Kuczera, M. Karplus. An all-atom, empirical energy function for the simulation of nucleic acids. J. Am. Chem. Soc., 117, 11946 (1975).
-
(1975)
J. Am. Chem. Soc
, vol.117
, pp. 11946
-
-
MacKerell Jr., A.D.1
Wirkiewicz-Kuczera, J.2
Karplus, M.3
-
38
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
A.D. MacKerell, D. Bashford, M. Bellott, R.L. Dunbrack, J.D. Evanseck, M.J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. JosephMcCarthy, L. Kuchnir, K. Kuczera, F.T.K. Lau, C Mattos, S. Michnick, T. Ngo, D.T. Nguyen, B. Prodhom, W.E. Reiher, B. Roux, M. Schlenkrich, J.C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiórkiewicz-Kuczera, D. Yin, M. Karplus. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem. B, 102, 3586 (1998).
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586
-
-
MacKerell, A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
JosephMcCarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher, W.E.20
Roux, B.21
Schlenkrich, M.22
Smith, J.C.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiórkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
39
-
-
33645941402
-
-
W.L. Jorgensen, J. Tirado-Rives. The OPLS potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. J. Am. Chem. Soc., 110, 1657 (1988).
-
W.L. Jorgensen, J. Tirado-Rives. The OPLS potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. J. Am. Chem. Soc., 110, 1657 (1988).
-
-
-
-
40
-
-
0029912748
-
Development and testing of the OPLS all-atom force field on conformationalenergetics and properties of organic liquids
-
W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives. Development and testing of the OPLS all-atom force field on conformationalenergetics and properties of organic liquids. J. Am. Chem. Soc., 118, 11225(1996).
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 11225
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
42
-
-
0003544049
-
-
Verlag der Fachvereine, Zürich
-
W.F. van Gunsteren, S.R. Billeter, A.A. Eising, RH. Hünenberger, P. Krüger, A.E, Mark, W.R.P. Scott, I.G. Tironi. Biomolecular Simulation: The GROMOS96 Manual and User Guide, Verlag der Fachvereine, Zürich (1996).
-
(1996)
Biomolecular Simulation: The GROMOS96 Manual and User Guide
-
-
van Gunsteren, W.F.1
Billeter, S.R.2
Eising, A.A.3
Hünenberger, R.H.4
Krüger, P.5
Mark, A.E.6
Scott, W.R.P.7
Tironi, I.G.8
-
43
-
-
0035425883
-
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase
-
L..D, Schuler, X. Daura, W.F. van Gunsteren. An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. J. Comput. Chem., 22, 1205 (2001).
-
(2001)
J. Comput. Chem
, vol.22
, pp. 1205
-
-
Schuler, L.D.1
Daura, X.2
van Gunsteren, W.F.3
-
44
-
-
0037089015
-
Calculation of the free energy of solvation for neutral analogs of amino acid side chains
-
A. Villa, A.E. Mark. Calculation of the free energy of solvation for neutral analogs of amino acid side chains. J. Comput. Chem., 23, 548 (2002).
-
(2002)
J. Comput. Chem
, vol.23
, pp. 548
-
-
Villa, A.1
Mark, A.E.2
-
45
-
-
0142250484
-
Calculation of the watercyclohexane transfer free energies of neutral amino acid sidechain analogs using the OPLS all-atom force field
-
J.L. MacCallum, D.P. Tieleman. Calculation of the watercyclohexane transfer free energies of neutral amino acid sidechain analogs using the OPLS all-atom force field. J. Comput. Chem., 24, 1930(2003).
-
(2003)
J. Comput. Chem
, vol.24
, pp. 1930
-
-
MacCallum, J.L.1
Tieleman, D.P.2
-
46
-
-
0141990949
-
Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins
-
M.R. Shirts, J.W. Pitera, W.C. Swope, V.S. Pande. Extremely precise free energy calculations of amino acid side chain analogs: comparison of common molecular mechanics force fields for proteins. J. Chem. Phys., 119, 5740 (2003).
-
(2003)
J. Chem. Phys
, vol.119
, pp. 5740
-
-
Shirts, M.R.1
Pitera, J.W.2
Swope, W.C.3
Pande, V.S.4
-
47
-
-
4444282928
-
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
-
C. Oostenbrink, A. Villa, A.E. Mark, W.F. van Gunsteren. A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6. J. Comput. Chem., 25, 1656 (2004).
-
(2004)
J. Comput. Chem
, vol.25
, pp. 1656
-
-
Oostenbrink, C.1
Villa, A.2
Mark, A.E.3
van Gunsteren, W.F.4
-
48
-
-
0008819754
-
The GROMOS biomolecular simulation program. package
-
W.R.P. Scott, RH. Hünenberger, L.G. Tironi, A.E. Mark, S.R. Billeter, J. Fennen, A.E. Torda, T. Huber, P. Krüger, W.F. van Gunsteren. The GROMOS biomolecular simulation program. package. J. Phys. Chem. A, 103, 3596 (1999).
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3596
-
-
Scott, W.R.P.1
Hünenberger, R.H.2
Tironi, L.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
-
49
-
-
0002775934
-
Interaction models for water in relation to protein hydration
-
B. Pullman Ed, pp, Reidel, Dordrecht
-
H.J.C. Berendsen, J.P.M, Postma, W.F. van Gunsteren, J. Hermans. Interaction models for water in relation to protein hydration. In Intermolecular Forces, B. Pullman (Ed.), pp. 331-342, Reidel, Dordrecht (1981).
-
(1981)
Intermolecular Forces
, pp. 331-342
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
van Gunsteren, W.F.3
Hermans, J.4
-
50
-
-
33646940952
-
Numerical, integration of the cartesian equations of motion of a system, with constraints: Molecular dynamics of n-alkanes
-
J.R Ryckaert, G. Ciccotti, H.J.C. Berendsen. Numerical, integration of the cartesian equations of motion of a system, with constraints: molecular dynamics of n-alkanes. J. Comput. Phys., 23, 327 (1977).
-
(1977)
J. Comput. Phys
, vol.23
, pp. 327
-
-
Ryckaert, J.R.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
51
-
-
4544369164
-
A generalized reaction field method for molecular dynamics simulations
-
I.G. Tironi, R. Sperb, P.E. Smith, W.F. van Gunsteren. A generalized reaction field method for molecular dynamics simulations. J. Chem. Phys., 102, 5451 (1995).
-
(1995)
J. Chem. Phys
, vol.102
, pp. 5451
-
-
Tironi, I.G.1
Sperb, R.2
Smith, P.E.3
van Gunsteren, W.F.4
-
52
-
-
0037042610
-
Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L
-
A. Glättli, X. Daura, W.F. van Gunsteren. Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L. J. Chem. Phys., 116, 9811 (2002).
-
(2002)
J. Chem. Phys
, vol.116
, pp. 9811
-
-
Glättli, A.1
Daura, X.2
van Gunsteren, W.F.3
-
53
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, J.R. Haak. Molecular dynamics with coupling to an external bath. J. Chem. Phys., 81, 3684 (1984).
-
(1984)
J. Chem. Phys
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
-
54
-
-
0001490366
-
Calculating electrostatic interactions using the parti cle-particle particle-mesh method with nonperiodic long-range interactions
-
B.A. Luty, W.F. van Gunsteren. Calculating electrostatic interactions using the parti cle-particle particle-mesh method with nonperiodic long-range interactions. J. Phys. Chem., 100, 2581 (1996).
-
(1996)
J. Phys. Chem
, vol.100
, pp. 2581
-
-
Luty, B.A.1
van Gunsteren, W.F.2
-
55
-
-
0001465838
-
Space-time correlated reaction field: A stochastic dynamical approach to the dielectric continuum
-
I.G. Tironi, B.A, Luty, W.F. van Gunsteren. Space-time correlated reaction field: a stochastic dynamical approach to the dielectric continuum. J. Chem. Phys., 106, 6068 (1997).
-
(1997)
J. Chem. Phys
, vol.106
, pp. 6068
-
-
Tironi, I.G.1
Luty, B.A.2
van Gunsteren, W.F.3
-
56
-
-
0038683517
-
Ewald artifacts in computer simulations of ionic solvation and ion-ion interaction: A continuum, electrostatics study
-
P.H. Hünenberger, J.A. McCammon. Ewald artifacts in computer simulations of ionic solvation and ion-ion interaction: a continuum, electrostatics study. J. Chem. Phys., 110, 1856 (1999).
-
(1999)
J. Chem. Phys
, vol.110
, pp. 1856
-
-
Hünenberger, P.H.1
McCammon, J.A.2
-
57
-
-
0037627173
-
Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: A continuum electrostatics study
-
P.H. Hünenberger, J.A. McCammon. Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study. Biophys, Chem., 78, 69 (1999).
-
(1999)
Biophys, Chem
, vol.78
, pp. 69
-
-
Hünenberger, P.H.1
McCammon, J.A.2
-
58
-
-
0343005873
-
Molecular dynamics simulations of a polyalanine octapeptide under Ewald boundary conditions: Influence of artificial periodicity on peptide conformation
-
W. Weber, P.H. Hünenberger, J.A. McCammon. Molecular dynamics simulations of a polyalanine octapeptide under Ewald boundary conditions: influence of artificial periodicity on peptide conformation. J. Phys. Chem. B, 104, 3668 (2000).
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 3668
-
-
Weber, W.1
Hünenberger, P.H.2
McCammon, J.A.3
-
59
-
-
0001735019
-
Ewald summation and reactions field methods for potentials with atomic charges, dipoles, and polarizabilities
-
TM. Nymand, P. Linse. Ewald summation and reactions field methods for potentials with atomic charges, dipoles, and polarizabilities. J. Chem. Phys., 112, 6152 (2000).
-
(2000)
J. Chem. Phys
, vol.112
, pp. 6152
-
-
Nymand, T.M.1
Linse, P.2
-
60
-
-
17144471008
-
Comparison of different schemes to treat long-range electrostatic interactions in molecular dynamics simulations of a protein crystal
-
R. Walser, P.H. Hünenberger, W.F. van Gunsteren. Comparison of different schemes to treat long-range electrostatic interactions in molecular dynamics simulations of a protein crystal. Proteins, 43, 509 (2001).
-
(2001)
Proteins
, vol.43
, pp. 509
-
-
Walser, R.1
Hünenberger, P.H.2
van Gunsteren, W.F.3
-
61
-
-
0022419169
-
A protein structure from, nuclear magnetic resonance data: Lac repressor headpiece
-
R. Kaptein, E.R.P. Zuiderweg, R.M. Scheek, R. Boelens, W.F. van Gunsteren. A protein structure from, nuclear magnetic resonance data: lac repressor headpiece. J, Mol Biol., 182, 179 (1985).
-
(1985)
J, Mol Biol
, vol.182
, pp. 179
-
-
Kaptein, R.1
Zuiderweg, E.R.P.2
Scheek, R.M.3
Boelens, R.4
van Gunsteren, W.F.5
-
62
-
-
36949020935
-
-
W.F. van Gunsteren, R. Boelens, R. Kaptein, R.M. Scheek, E.R.P. Zuiderweg. An Improved Restrained Molecular Dynamics Technique to Obtain Protein Tertiary Structure from Nuclear Magnetic Data. Polycrystal Book Service, P. O. Box 27, 60558 Western Springs, ILL (1985).
-
W.F. van Gunsteren, R. Boelens, R. Kaptein, R.M. Scheek, E.R.P. Zuiderweg. An Improved Restrained Molecular Dynamics Technique to Obtain Protein Tertiary Structure from Nuclear Magnetic Data. Polycrystal Book Service, P. O. Box 27, 60558 Western Springs, ILL (1985).
-
-
-
-
63
-
-
0021095743
-
Pseudo-structures for the 20 common am.ino-aci.ds for use in studies of protein conformations by measurements of intramolecular proton proton distance constraints with, nuclear magnetic-resonance
-
K. Wüthrich, M. Billeter, W. Braun. Pseudo-structures for the 20 common am.ino-aci.ds for use in studies of protein conformations by measurements of intramolecular proton proton distance constraints with, nuclear magnetic-resonance. J. Mol. Biol., 169, 949 (1983).
-
(1983)
J. Mol. Biol
, vol.169
, pp. 949
-
-
Wüthrich, K.1
Billeter, M.2
Braun, W.3
-
64
-
-
30444448249
-
The GROMOS softwarefor biomolecular simulation: GROMOS05
-
M. Christen, P. Hünenberger, D. Bakowies, R. Baron, R. Bürgi, D.P. Geerke, T.N. Heinz, M.A. Kastenholz, V Kräutler, C Oostenbrink,C Peter, D. Trzesniak, W.F. van Gunsteren. The GROMOS softwarefor biomolecular simulation: GROMOS05. J. Comput, Chem., 26, 1719 (2005).
-
(2005)
J. Comput, Chem
, vol.26
, pp. 1719
-
-
Christen, M.1
Hünenberger, P.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
-
66
-
-
0020997912
-
Dictionary of protein secondary structurepattern- recognition of hydrogen-bonded and geometrical features
-
W. Kabsch, C Sander. Dictionary of protein secondary structurepattern- recognition of hydrogen-bonded and geometrical features. Biopolymers, 22, 2577 (1983).
-
(1983)
Biopolymers
, vol.22
, pp. 2577
-
-
Kabsch, W.1
Sander, C.2
-
67
-
-
36749110658
-
Dipolar relaxation and nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating intemuclear distances
-
J. Tropp. Dipolar relaxation and nuclear Overhauser effects in nonrigid molecules: the effect of fluctuating intemuclear distances. J. Chem. Phys., 72, 6035 (1980).
-
(1980)
J. Chem. Phys
, vol.72
, pp. 6035
-
-
Tropp, J.1
-
68
-
-
33745356391
-
Contact electron-spin coupling of nuclear magnetic moments
-
M. Karplus. Contact electron-spin coupling of nuclear magnetic moments. J. Chem. Phys., 30, 11 (1959).
-
(1959)
J. Chem. Phys
, vol.30
, pp. 11
-
-
Karplus, M.1
-
69
-
-
12044259775
-
-
15N-enriched proteins. J. Am. Chem. Soc., 115, 7772 (1993).
-
15N-enriched proteins. J. Am. Chem. Soc., 115, 7772 (1993).
-
-
-
-
70
-
-
0000279972
-
Influence of vibrational motion on solid-state line-shapes and NMR relaxation
-
E.R. Henry, A. Szabo. Influence of vibrational motion on solid-state line-shapes and NMR relaxation. J. Chem. Phys., 82, 4753 (1985).
-
(1985)
J. Chem. Phys
, vol.82
, pp. 4753
-
-
Henry, E.R.1
Szabo, A.2
-
71
-
-
3042631603
-
Practical aspects of simulation studies of biomolecular systems
-
O. Jardetzky, M.D. Finucane Eds, pp, IOS Press, Amsterdam
-
W.F. van Gunsteren, D. Bakowies, D. Damm, T. Hansson, U. Stocker, X. Daura. Practical aspects of simulation studies of biomolecular systems. In NATO ASI Series A 315: Dynamics, Structure and Function of Biological Macromolecules, O. Jardetzky, M.D. Finucane (Eds.), pp. 1-26, IOS Press, Amsterdam (2001).
-
(2001)
NATO ASI Series A 315: Dynamics, Structure and Function of Biological Macromolecules
, pp. 1-26
-
-
van Gunsteren, W.F.1
Bakowies, D.2
Damm, D.3
Hansson, T.4
Stocker, U.5
Daura, X.6
-
72
-
-
0033546403
-
Backbone dynamics and energetics of a calmodulin domain mutant exchanging between closed and open conformations
-
J. Evenäs, S. Forsén, A. Malmendal, M. Akke. Backbone dynamics and energetics of a calmodulin domain mutant exchanging between closed and open conformations. J. Mol. Biol., 289, 603 (1999).
-
(1999)
J. Mol. Biol
, vol.289
, pp. 603
-
-
Evenäs, J.1
Forsén, S.2
Malmendal, A.3
Akke, M.4
-
73
-
-
0033783932
-
On the similarity of properties in solution or in the crystalline state: A molecular dynamics study of hen lysozyme
-
U. Stocker, K. Spiegel, W.F. van Gunsteren. On the similarity of properties in solution or in the crystalline state: a molecular dynamics study of hen lysozyme. J. Biomol. NMR, 18, 1 (2000).
-
(2000)
J. Biomol. NMR
, vol.18
, pp. 1
-
-
Stocker, U.1
Spiegel, K.2
van Gunsteren, W.F.3
-
74
-
-
3042616027
-
Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments: A molecular dynamics study
-
H.B. Yu, M. Amann, T. Hansson, J. Köhler, G. Wich, W.F. van Gunsteren. Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments: a molecular dynamics study. Carbohydr. Res., 339, 1697 (2004).
-
(2004)
Carbohydr. Res
, vol.339
, pp. 1697
-
-
Yu, H.B.1
Amann, M.2
Hansson, T.3
Köhler, J.4
Wich, G.5
van Gunsteren, W.F.6
-
75
-
-
11244289541
-
Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme
-
T. Soares, X. Daura, C Oostenbrink, L.J. Smith, W.F. van Gunsteren. Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme. J. Biomol. NMR, 30, 407 (2004).
-
(2004)
J. Biomol. NMR
, vol.30
, pp. 407
-
-
Soares, T.1
Daura, X.2
Oostenbrink, C.3
Smith, L.J.4
van Gunsteren, W.F.5
-
76
-
-
0003426934
-
-
M. Becke Ed, 8th ed, Springer Verlag, Berlin
-
M. Becke (Ed.). Gmelin Handbuch der anorganischen Chemie, 8th ed., Springer Verlag, Berlin (1974).
-
(1974)
Gmelin Handbuch der anorganischen Chemie
-
-
-
77
-
-
0038420254
-
Ionic conductivity and diffusion at infinite dilution
-
79th ed, p, CRC, Boca Raton, FL
-
P. Vanysek. Ionic conductivity and diffusion at infinite dilution. CRC Handbook of Chemistry and Physics, 79th ed., p. 86, CRC, Boca Raton, FL (2006).
-
(2006)
CRC Handbook of Chemistry and Physics
, pp. 86
-
-
Vanysek, P.1
|