-
2
-
-
24744470578
-
Probing the binding entropy of ligand-protein interactions by NMR
-
Homans, S. W. Probing the binding entropy of ligand-protein interactions by NMR. ChemBioChem 2005, 6, 1585-1591.
-
(2005)
ChemBioChem
, vol.6
, pp. 1585-1591
-
-
Homans, S.W.1
-
3
-
-
33646945580
-
Characterization of the fast dynamics of protein amino acid side chains using NMR relaxation in solution
-
Igumenova, T. I.; Frederick, K. K.; Wand, A. J. Characterization of the fast dynamics of protein amino acid side chains using NMR relaxation in solution. Chem. Rev. 2006, 106, 1672-1699.
-
(2006)
Chem. Rev.
, vol.106
, pp. 1672-1699
-
-
Igumenova, T.I.1
Frederick, K.K.2
Wand, A.J.3
-
4
-
-
33646719091
-
Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules. 1. Theory and range of validity
-
Lipari, G.; Szabo, A. Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules. 1. Theory and range of validity. J. Am. Chem. Soc. 1982, 104, 4546-4559.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 4546-4559
-
-
Lipari, G.1
Szabo, A.2
-
5
-
-
0025046144
-
Deviations from the simple two-parameter model-free approach to the interpretation of 15N nuclear magnetic relaxation of proteins
-
Clore, G. M.; Szabo, A.; Bax, A.; Kay, L. E.; Driscoll, P. C.; Gronenborn, A. M. Deviations from the simple two-parameter model-free approach to the interpretation of 15N nuclear magnetic relaxation of proteins. J. Am. Chem. Soc. 1990, 112, 4989-4991.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 4989-4991
-
-
Clore, G.M.1
Szabo, A.2
Bax, A.3
Kay, L.E.4
Driscoll, P.C.5
Gronenborn, A.M.6
-
6
-
-
72449130451
-
The physical basis of model-free analysis of NMR relaxation data from proteins and complex fluids
-
Halle, B. The physical basis of model-free analysis of NMR relaxation data from proteins and complex fluids. J. Chem. Phys. 2009, 131, 224507.
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 224507
-
-
Halle, B.1
-
7
-
-
0034984208
-
Nmr probes of molecular dynamics: Overview and comparison with other techniques
-
Palmer, A. G. NMR probes of molecular dynamics: overview and comparison with other techniques. Annu. Rev. Biophys. Biomol. Struct. 2001, 30, 129-155.
-
(2001)
Annu. Rev. Biophys. Biomol. Struct.
, vol.30
, pp. 129-155
-
-
Palmer, A.G.1
-
8
-
-
0000517765
-
Measurement of 15n relaxation data from the side chains of asparagine and glutamine residues in proteins
-
Boyd, J. Measurement of 15N Relaxation Data from the Side Chains of Asparagine and Glutamine Residues in Proteins. J. Magn. Reson. B 1995, 107, 279-285.
-
(1995)
J. Magn. Reson. B
, vol.107
, pp. 279-285
-
-
Boyd, J.1
-
9
-
-
0000760810
-
Flexibility of an arginine side chain at a DNA-protein interface
-
Berglund, H.; Baumann, H.; Knapp, S.; Ladenstein, R.; Härd, T. Flexibility of an Arginine Side Chain at a DNA-Protein Interface. J. Am. Chem. Soc. 1995, 117, 12883-12884.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 12883-12884
-
-
Berglund, H.1
Baumann, H.2
Knapp, S.3
Ladenstein, R.4
Härd, T.5
-
10
-
-
0029176895
-
Measurement of 2H T1 and T1.rho. Relaxation times in uniformly 13C-labeled and fractionally 2H-labeled proteins in solution
-
Muhandiram, D. R.; Yamazaki, T.; Sykes, B. D.; Kay, L. E. Measurement of 2H T1 and T1.rho. Relaxation Times in Uniformly 13C-Labeled and Fractionally 2H-Labeled Proteins in Solution. J. Am. Chem. Soc. 1995, 117, 11536-11544.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 11536-11544
-
-
Muhandiram, D.R.1
Yamazaki, T.2
Sykes, B.D.3
Kay, L.E.4
-
11
-
-
0037024180
-
Deuterium spin probes of side-chain dynamics in proteins. 1. Measurement of five relaxation rates per deuteron in 13C-labeled and fractionally 2H-enriched proteins in solution
-
Millet, O.; Muhandiram, D. R.; Skrynnikov, N. R.; Kay, L. E. Deuterium Spin Probes of Side-Chain Dynamics in Proteins. 1. Measurement of Five Relaxation Rates per Deuteron in 13C-Labeled and Fractionally 2H-Enriched Proteins in Solution. J. Am. Chem. Soc. 2002, 124, 6439-6448.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 6439-6448
-
-
Millet, O.1
Muhandiram, D.R.2
Skrynnikov, N.R.3
Kay, L.E.4
-
12
-
-
67650529401
-
A dictionary for protein side- chain entropies from NMR order parameters
-
Li, D.-W.; Brüschweiler, R. A Dictionary for Protein Side- Chain Entropies from NMR Order Parameters. J. Am. Chem. Soc. 2009, 131, 7226-7227.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 7226-7227
-
-
Li, D.-W.1
Brüschweiler, R.2
-
13
-
-
0036283096
-
Molecular dynamics and NMR spin relaxation in proteins
-
Case, D. A. Molecular Dynamics and NMR Spin Relaxation in Proteins. Acc. Chem. Res. 2002, 35, 325-331.
-
(2002)
Acc. Chem. Res
, vol.35
, pp. 325-331
-
-
Case, D.A.1
-
14
-
-
0037398803
-
New approaches to the dynamic interpretation and prediction of nmr relaxation data from proteins
-
Brüschweiler, R. New approaches to the dynamic interpretation and prediction of NMR relaxation data from proteins. Curr. Opin. Struct. Biol. 2003, 13, 175-183.
-
(2003)
Curr. Opin. Struct. Biol.
, vol.13
, pp. 175-183
-
-
Brüschweiler, R.1
-
15
-
-
0030920604
-
Structure and dynamics of the M13 coat signal sequence in membranes by multidimensional high-resolution and solidstate NMR spectroscopy
-
Philippopoulos, M.; Mandel, A. M.; Palmer, A. G.; Lim, C. Structure and dynamics of the M13 coat signal sequence in membranes by multidimensional high-resolution and solidstate NMR spectroscopy. Proteins: Struct., Funct., Gen. 1997, 27, 481-493.
-
(1997)
Proteins: Struct., Funct., Gen.
, vol.27
, pp. 481-493
-
-
Philippopoulos, M.1
Mandel, A.M.2
Palmer, A.G.3
Lim, C.4
-
16
-
-
35948943745
-
Validation of molecular dynamics simulations of biomolecules using NMR spin relaxation as benchmarks: Application to the AMBER99SB force field
-
Showalter, S. A.; Brüschweiler, R. Validation of molecular dynamics simulations of biomolecules using NMR spin relaxation as benchmarks: Application to the AMBER99SB force field. J. Chem. Theory Comput. 2007, 3, 961-975.
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 961-975
-
-
Showalter, S.A.1
Brüschweiler, R.2
-
17
-
-
33748518255
-
Comparison of multiple amber force fields and development of improved protein backbone parameters
-
Hornak, V.; Abel, R.; Okur, A.; Strockbine, B.; Roitberg, A.; Simmerling, C. Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins: Struct., Funct. Bioinform. 2006, 65, 712-725.
-
(2006)
Proteins: Struct., Funct. Bioinform.
, vol.65
, pp. 712-725
-
-
Hornak, V.1
Abel, R.2
Okur, A.3
Strockbine, B.4
Roitberg, A.5
Simmerling, C.6
-
18
-
-
33645786604
-
Importance of the CMAP correction to the CHARMM22 protein force field: Dynamics of hen lysozyme
-
Buck, M. S.; Bouguet-Bonnet, S.; Pastor, R. W.; MacKerell, A. D. Importance of the CMAP correction to the CHARMM22 protein force field: dynamics of hen lysozyme. Biophys. J. Biophys. Lett. 2006, 90, L36-L38.
-
(2006)
Biophys. J. Biophys. Lett.
, vol.90
-
-
Buck, M.S.1
Bouguet-Bonnet, S.2
Pastor, R.W.3
MacKerell, A.D.4
-
19
-
-
11244289541
-
Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme
-
Soares, T.; Daura, X.; Oostenbrink, C.; Smith, L.; van Gunsteren, W. F. Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme. J. Biomol. NMR 2004, 30, 407-422.
-
(2004)
J. Biomol. NMR
, vol.30
, pp. 407-422
-
-
Soares, T.1
Daura, X.2
Oostenbrink, C.3
Smith, L.4
Van Gunsteren, W.F.5
-
20
-
-
33646719091
-
Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules. 1. Theory and range of validity
-
Lipari, G. A. Szabo. Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules. 1. Theory and range of validity. J. Am. Chem. Soc. 1982, 104, 4546-4559.
-
(1982)
J. Am. Chem. Soc
, vol.104
, pp. 4546-4559
-
-
Lipari, G.A.S.1
-
21
-
-
0033979148
-
Dynamics of the hck-SH3 domain: Comparison of experiment with multiple molecular dynamics simulations
-
Horita, D. A.; Zhang, W.; Smithgall, T. E.; Gmeiner, W. H.; Byrd, R. A. Dynamics of the Hck-SH3 domain: comparison of experiment with multiple molecular dynamics simulations. Protein Sci. 2000, 9, 95-103.
-
(2000)
Protein Sci.
, vol.9
, pp. 95-103
-
-
Horita, D.A.1
Zhang, W.2
Smithgall, T.E.3
Gmeiner, W.H.4
Byrd, R.A.5
-
22
-
-
0032524416
-
Characterizing global substates of myoglobin
-
Andrews, B. K.; Romo, T.; Clarage, J. B.; Pettitt, B. M.; Phillips, G. N. Characterizing global substates of myoglobin. Structure. 1998, 6, 587-594.
-
(1998)
Structure
, vol.6
, pp. 587-594
-
-
Andrews, B.K.1
Romo, T.2
Clarage, J.B.3
Pettitt, B.M.4
Phillips, G.N.5
-
23
-
-
46749096337
-
Starting structure dependence of NMR order parameters derived from MD simulations: Implications for judging force-field quality
-
Koller, A. N.; Schwalbe, H.; Gohlke, H. Starting Structure Dependence of NMR Order Parameters Derived from MD Simulations: Implications for Judging Force-Field Quality. Biophys. J. Biophys. Lett. 2008, 95, L04-L06.
-
(2008)
Biophys. J. Biophys. Lett.
, vol.95
-
-
Koller, A.N.1
Schwalbe, H.2
Gohlke, H.3
-
24
-
-
0001732911
-
Stochastic dynamics simulations of the alanine dipeptide using a solvent-modified potential energy surface
-
Smith, P. E.; Petitt, B. M.; Karplus, M. Stochastic dynamics simulations of the alanine dipeptide using a solvent-modified potential energy surface. J. Phys. Chem. 1999, 97, 6907- 6913.
-
(1999)
J. Phys. Chem.
, vol.97
, pp. 6907-6913
-
-
Smith, P.E.1
Petitt, B.M.2
Karplus, M.3
-
25
-
-
78149440040
-
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations
-
In press. DOI: 10.1002/jcc.21546
-
Genheden, S.; Ryde, U. A Comparison of Different Initialization Protocols to Obtain Statistically Independent Molecular Dynamics Simulations. J. Comput. Chem. In press. DOI: 10.1002/jcc.21546.
-
J. Comput. Chem.
-
-
Genheden, S.1
Ryde, U.2
-
26
-
-
65249136476
-
Independent- trajectories thermodynamic-integration free-energy changes for biomolecular systems: Determinants of H5N1 avian influenza virus neuraminidase inhibition by peramivir
-
Lawrenz, M.; Baron, P.; McCammon, J. A. Independent- Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir. J. Chem. Theory Comput. 2009, 5, 1106-1116.
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 1106-1116
-
-
Lawrenz, M.1
Baron, P.2
McCammon, J.A.3
-
27
-
-
33947301415
-
Slow diffusion of lactose out of galectin-3 crystals monitored by X-ray crystallography: Possible implications for ligand-exchange protocols
-
Collins, P. M.; Hidari, K. I. P. J.; Blanchard, H. Slow diffusion of lactose out of galectin-3 crystals monitored by X-ray crystallography: possible implications for ligand-exchange protocols. Acta Crystallogr., Sect. D 2007, 63, 415-419.
-
(2007)
Acta Crystallogr., Sect. D
, vol.63
, pp. 415-419
-
-
Collins, P.M.1
Hidari, K.I.P.J.2
Blanchard, H.3
-
28
-
-
3042643773
-
Phylogenetic analysis of the vertebrate galectin family
-
Houlzelstein, D.; Goncalves, I. R.; Fadden, A. J.; Sidhu, S. S.; Cooper, D. N.; Drickamer, K.; Leffler, H.; Poirer, F. Phylogenetic Analysis of the Vertebrate Galectin Family. Mol. Biol. Evol. 2004, 21, 1177-1187.
-
(2004)
Mol. Biol. Evol.
, vol.21
, pp. 1177-1187
-
-
Houlzelstein, D.1
Goncalves, I.R.2
Fadden, A.J.3
Sidhu, S.S.4
Cooper, D.N.5
Drickamer, K.6
Leffler, H.7
Poirer, F.8
-
29
-
-
1542313842
-
Introduction to galectins
-
Leffler, H.; Carlsson, S.; Hedlund, M.; Quian, Y. Introduction to galectins. Glycoconjugate J. 2002, 19, 433-440.
-
(2002)
Glycoconjugate J.
, vol.19
, pp. 433-440
-
-
Leffler, H.1
Carlsson, S.2
Hedlund, M.3
Quian, Y.4
-
30
-
-
11144241063
-
Galectins as modulators of tumour progression
-
Liu, F.-T.; Rabinovich, G. A. Galectins as modulators of tumour progression. Nat. Rev. Cancer 2005, 5, 29-41.
-
(2005)
Nat. Rev. Cancer
, vol.5
, pp. 29-41
-
-
Liu, F.-T.1
Rabinovich, G.A.2
-
31
-
-
18044396712
-
On the role of galectin-3 in cancer apoptosis
-
Nakahara, S.; Oka, N.; Raz, A. On the role of galectin-3 in cancer apoptosis. Apoptosis 2005, 10, 267-275.
-
(2005)
Apoptosis
, vol.10
, pp. 267-275
-
-
Nakahara, S.1
Oka, N.2
Raz, A.3
-
32
-
-
18244404848
-
Regulatory roles of galectins in the immune response
-
Liu, F.-T. Regulatory Roles of Galectins in the Immune Response. Int. Arch. Allergy Immunol. 2005, 136, 385-400.
-
(2005)
Int. Arch. Allergy Immunol.
, vol.136
, pp. 385-400
-
-
Liu, F.-T.1
-
33
-
-
27444437451
-
New targets iii: The coming of age of galectins as immunomodulatory agents: Impact of these carbohydrate binding proteins in t cell physiology and chronic inflammatory disorders
-
Ilarrgui, J. M.; Bianco, G. A.; Toscano, M. A.; Rabinovich, G. A. New targets III: The coming of age of galectins as immunomodulatory agents: impact of these carbohydrate binding proteins in T cell physiology and chronic inflammatory disorders. Ann Rheum. Dis. 2005, 64, 96-103.
-
(2005)
Ann Rheum. Dis.
, vol.64
, pp. 96-103
-
-
Ilarrgui, J.M.1
Bianco, G.A.2
Toscano, M.A.3
Rabinovich, G.A.4
-
34
-
-
1542343886
-
Understanding the biochemical activities of galectin-1 and galectin-3 in the nucleus
-
Patterson, R. J.; Wang, W.; Wang, J. L. Understanding the biochemical activities of galectin-1 and galectin-3 in the nucleus. Glycoconj. J. 2002, 19, 499-506.
-
(2002)
Glycoconj. J.
, vol.19
, pp. 499-506
-
-
Patterson, R.J.1
Wang, W.2
Wang, J.L.3
-
35
-
-
33745006606
-
Galectin-3: An open-ended story
-
Dumic, J.; Dabelic, S.; Flögel, M. Galectin-3: An open-ended story. Biochim. Biophys. Acta 2006, 1760, 616-635.
-
(2006)
Biochim. Biophys. Acta
, vol.1760
, pp. 616-635
-
-
Dumic, J.1
Dabelic, S.2
Flögel, M.3
-
36
-
-
0035968111
-
Thermodynamic analysis of the binding of galactose and poly-nacetyllactoseamine derivatives to human galectin-3
-
Bachhawat-Sikder, K.; Thomas, C. J.; Suriola, A. Thermodynamic analysis of the binding of galactose and poly-Nacetyllactoseamine derivatives to human galectin-3. FEBS Lett. 2001, 500, 75-79.
-
(2001)
FEBS Lett.
, vol.500
, pp. 75-79
-
-
Bachhawat-Sikder, K.1
Thomas, C.J.2
Suriola, A.3
-
37
-
-
58049201323
-
-
University of California: San Francisco
-
Case, D. A.; Darden, T. A.; Cheatham, T. E. III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Crowley, M.; Walker, R. C.; Zhang, W.; Merz, K. M.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Kolossváry, I.; Wong, K. F.; Paesani, F.; Vanicek, J.; Wu, X.; Brozell, S. R.; Steinbrecher, T.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Mathews, D. H.; Seetin, M. G.; Sagui, C.; Babin, V.; Kollman, P. A. AMBER 10; University of California: San Francisco, 2008.
-
(2008)
AMBER 10
-
-
Case, D.A.1
Darden, T.A.2
Cheatham, T.E.I.I.I.3
Simmerling, C.L.4
Wang, J.5
Duke, R.E.6
Luo, R.7
Crowley, M.8
Walker, R.C.9
Zhang, W.10
Merz, K.M.11
Wang, B.12
Hayik, S.13
Roitberg, A.14
Seabra, G.15
Kolossváry, I.16
Wong, K.F.17
Paesani, F.18
Vanicek, J.19
Wu, X.20
Brozell, S.R.21
Steinbrecher, T.22
Gohlke, H.23
Yang, L.24
Tan, C.25
Mongan, J.26
Hornak, V.27
Cui, G.28
Mathews, D.H.29
Seetin, M.G.30
Sagui, C.31
Babin, V.32
Kollman, P.A.33
more..
-
38
-
-
69249220020
-
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3
-
Diehl, C.; Genheden, S.; Modig, K.; Ryde, U.; Akke, M. Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3. J. Biomol. NMR 2009, 45, 157-169.
-
(2009)
J. Biomol. NMR
, vol.45
, pp. 157-169
-
-
Diehl, C.1
Genheden, S.2
Modig, K.3
Ryde, U.4
Akke, M.5
-
39
-
-
2942622288
-
Development of an improved four-site water model for biomolecular simulations: Tip4p-ew
-
Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G.; Head-Gordon, T. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. J. Chem. Phys. 2004, 120, 9665-9678.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9665-9678
-
-
Horn, H.W.1
Swope, W.C.2
Pitera, J.W.3
Madura, J.D.4
Dick, T.J.5
Hura, G.6
Head-Gordon, T.7
-
40
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert, J. P; Ciccotti, G.; Berendsen, H. J. C. Numerical integration of the 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
-
41
-
-
0242509772
-
Self-guided langevin dynamics simulation method
-
Wu, X.; Brooks, B. R. Self-guided Langevin dynamics simulation method. Chem. Phys. Lett. 2003, 381, 512-518.
-
(2003)
Chem. Phys. Lett.
, vol.381
, pp. 512-518
-
-
Wu, X.1
Brooks, B.R.2
-
42
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. 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
DiNola, A.4
Haak, J.R.5
-
43
-
-
33846823909
-
Particle mesh Ewald: An N· log (N) method for Ewald sums in large systems
-
Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N· log (N) method for Ewald sums in large systems. J. Chem. Phys. 1993, 98, 10089-10092.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 10089-10092
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
44
-
-
0032705883
-
Internal and overall peptide group motion in proteins: Molecular dynamics simulations for lysozyme compared with results from X-ray and NMR spectroscop
-
Buck, M.; Karplus, M. Internal and overall peptide group motion in proteins: molecular dynamics simulations for lysozyme compared with results from X-ray and NMR spectroscopy. J. Am. Chem. Soc. 1999, 121, 9645-9658.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 9645-9658
-
-
Buck, M.1
Karplus, M.2
-
45
-
-
36049058132
-
Statistical error due to finite time averaging in computer experiments
-
Zwansig, R.; Ailawadi, N. K. Statistical Error Due to Finite Time Averaging in Computer Experiments. Phys. Rev. 1969, 1982, 280-282.
-
(1969)
Phys. Rev.
, vol.1982
, pp. 280-282
-
-
Zwansig, R.1
Ailawadi, N.K.2
-
46
-
-
33749256240
-
Effect of finite trajectory length on the correlation function analysis of single molecule data
-
Lu, C.-Y.; Bout, D. A. V. Effect of finite trajectory length on the correlation function analysis of single molecule data. J. Chem. Phys. 2006, 125, 124701-124709.
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 124701-124709
-
-
Lu, C.-Y.1
Bout, D.A.V.2
-
48
-
-
84964203940
-
Bootstrap methods for standard errors, confidence intervals, and other measures of statistical accuracy
-
Efron, B.; Tibshirani, R. Bootstrap Methods for Standard Errors, Confidence Intervals, and Other Measures of Statistical Accuracy. Statist. Sci. 1986, 1, 54-77.
-
(1986)
Statist. Sci.
, vol.1
, pp. 54-77
-
-
Efron, B.1
Tibshirani, R.2
-
49
-
-
0037165750
-
General framework for studying the dynamics of folded and nonfolded proteins by NMR relaxation spectroscopy and MD simulation
-
Prompers, J. J.; Brüschweiler, R. General Framework for Studying the Dynamics of Folded and Nonfolded Proteins by NMR Relaxation Spectroscopy and MD Simulation. J. Am. Chem. Soc. 2002, 124, 4522-4534.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 4522-4534
-
-
Prompers, J.J.1
Brüschweiler, R.2
-
50
-
-
28744436857
-
Nmr relaxation and internal dynamics of ubiquitin from a 0.2 microsec MD simulation
-
Nederveen, A. J.; Bonvin, A. NMR relaxation and internal dynamics of ubiquitin from a 0.2 microsec MD simulation. J. Chem. Theory Comput. 2005, 1, 363-374.
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 363-374
-
-
Nederveen, A.J.1
Bonvin, A.2
-
51
-
-
10444254788
-
A maximum likelihood method for linking particle-in-cell and monte-carlo transport simulations
-
Bowers, K.; Devolder, B.; Yin, L.; Kwan, T. A maximum likelihood method for linking particle-in-cell and Monte-Carlo transport simulations. Comput. Phys. Commun. 2004, 164, 311-317.
-
(2004)
Comput. Phys. Commun.
, vol.164
, pp. 311-317
-
-
Bowers, K.1
Devolder, B.2
Yin, L.3
Kwan, T.4
-
52
-
-
0002629270
-
Maximum likelihood from incomplete data via the EM algorithm
-
Dempster, A. P.; Laird, N. M.; Rubin, M. D. Maximum Likelihood from Incomplete Data via the EM Algorithm. J. R. Stat. Soc. B 1977, 39, 1-38.
-
(1977)
J. R. Stat. Soc. B
, vol.39
, pp. 1-38
-
-
Dempster, A.P.1
Laird, N.M.2
Rubin, M.D.3
-
53
-
-
0034820148
-
Model-free approach to the dynamic interpretation of residual dipolar couplings in globular proteins
-
Meiler, J.; Promper, J. J.; Peti, W.; Griesinger, C.; Bruschweiler, R. Model-Free Approach to the Dynamic Interpretation of Residual Dipolar Couplings in Globular Proteins. J. Am. Chem. Soc. 2001, 123, 6098-6107.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 6098-6107
-
-
Meiler, J.1
Promper, J.J.2
Peti, W.3
Griesinger, C.4
Bruschweiler, R.5
-
54
-
-
0344838627
-
Conformational differences in liganded and unliganded states of galectin-3
-
Umemoto, K.; Leffler, H.; Venot, A.; Valafar, H.; Prestegard, J. H. Conformational differences in liganded and unliganded states of Galectin-3. Biochemistry 2003, 42, 3688-3695.
-
(2003)
Biochemistry
, vol.42
, pp. 3688-3695
-
-
Umemoto, K.1
Leffler, H.2
Venot, A.3
Valafar, H.4
Prestegard, J.H.5
-
55
-
-
0034823221
-
Simulated and nmrderived backbone dynamics of a protein with significant flexibility: A comparison of spectral densities for the -ARK1 PH domain
-
Pfeiffer, S.; Fushman, D.; Cowburn, D. Simulated and NMRDerived Backbone Dynamics of a Protein with Significant Flexibility: A Comparison of Spectral Densities for the -ARK1 PH Domain. J. Am. Chem. Soc. 2001, 112, 3021- 3036.
-
(2001)
J. Am. Chem. Soc.
, vol.112
, pp. 3021-3036
-
-
Pfeiffer, S.1
Fushman, D.2
Cowburn, D.3
-
56
-
-
34548416551
-
Comparison of NMR and MD NZH bond order parameters: Example of HIV-1 protease
-
Kanibolotsky, D. S.; Ivanova, O. S.; Lisnyak, V. V. Comparison of NMR and MD NZH bond order parameters: example of HIV-1 protease. Mol. Sim. 2006, 32, 1155-1163.
-
(2006)
Mol. Sim.
, vol.32
, pp. 1155-1163
-
-
Kanibolotsky, D.S.1
Ivanova, O.S.2
Lisnyak, V.V.3
-
57
-
-
34047136004
-
Global changes in local protein dynamics reduce the entropic cost of carbohydrate binding in the arabinosebinding protein
-
MacRaild, C. A.; Daranas, A. H.; Bronowska, A.; Homans, S. W. Global Changes in Local Protein Dynamics Reduce the Entropic Cost of Carbohydrate Binding in the Arabinosebinding Protein. J. Mol. Biol. 2007, 368, 822-832.
-
(2007)
J. Mol. Biol.
, vol.368
, pp. 822-832
-
-
MacRaild, C.A.1
Daranas, A.H.2
Bronowska, A.3
Homans, S.W.4
-
58
-
-
34247500337
-
Exploring multiple timescale motions in protein GB3 using accelerated molecular dynamics and NMR spectroscopy
-
Markwick, P. R. L.; Bouvignies, G.; Blackledge, M. S. Exploring Multiple Timescale Motions in Protein GB3 Using Accelerated Molecular Dynamics and NMR Spectroscopy. J. Am. Chem. Soc. 2007, 129, 4724-4730.
-
(2007)
J. Am. Chem. Soc
, vol.129
, pp. 4724-4730
-
-
Markwick, P.R.L.1
Bouvignies, G.2
Blackledge, M.S.3
-
59
-
-
44949111351
-
Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins
-
Maragkis, P.; Lindorff-Larsen, K.; Eastwood, M. P.; Dror, R. O.; Klepeis, J. L.; Arkin, I. T.; Jensen, M. O.; Xu, H.; Trbovis, N.; Friesner, R. A.; Plamer III, A. G.; Shaw, D. E. Microsecond Molecular Dynamics Simulation Shows Effect of Slow Loop Dynamics on Backbone Amide Order Parameters of Proteins. J. Phys. Chem. B 2008, 112, 6155-6158.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 6155-6158
-
-
Maragkis, P.1
Lindorff-Larsen, K.2
Eastwood, M.P.3
Dror, R.O.4
Klepeis, J.L.5
Arkin, I.T.6
Jensen, M.O.7
Xu, H.8
Trbovis, N.9
Friesner, R.A.10
Plamer III, A.G.11
Shaw, D.E.12
-
60
-
-
67650551442
-
Simulation of NMR data reveals that proteins' local structures are stabilized by electronic polarization
-
Tong, Y.; Ji, C. G.; Mei, Y.; Zhang, J. Z. H. Simulation of NMR Data Reveals That Proteins' Local Structures Are Stabilized by Electronic Polarization. J. Am. Chem. Soc. 2009, 131, 8636-8641.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 8636-8641
-
-
Tong, Y.1
Ji, C.G.2
Mei, Y.3
Zhang, J.Z.H.4
-
61
-
-
0037202183
-
Contact model for the prediction of NMR N-H order parameters in globular proteins
-
Zhang, F.; Brüschweiler, R. Contact Model for the Prediction of NMR N-H Order Parameters in Globular Proteins. J. Am. Chem. Soc. 2002, 124, 12654-12655.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 12654-12655
-
-
Zhang, F.1
Brüschweiler, R.2
|