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Beutler, Thomas C., Bremi, Tobias, Ernst, Richard R., van Gunsteren, Wilfred F. (1996) Motion and Conformation of Side Chains in Peptides. A Comparison of 2D Umbrella-Sampling Molecular Dynamics and NMR Results. The Journal of Physical Chemistry, 100 (7). 2637-2645 doi:10.1021/jp951713k

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Reference TypeJournal (article/letter/editorial)
TitleMotion and Conformation of Side Chains in Peptides. A Comparison of 2D Umbrella-Sampling Molecular Dynamics and NMR Results
JournalThe Journal of Physical Chemistry
AuthorsBeutler, Thomas C.Author
Bremi, TobiasAuthor
Ernst, Richard R.Author
van Gunsteren, Wilfred F.Author
Year1996 (January)Volume100
Issue7
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp951713kSearch in ResearchGate
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Mindat Ref. ID8045278Long-form Identifiermindat:1:5:8045278:6
GUID0
Full ReferenceBeutler, Thomas C., Bremi, Tobias, Ernst, Richard R., van Gunsteren, Wilfred F. (1996) Motion and Conformation of Side Chains in Peptides. A Comparison of 2D Umbrella-Sampling Molecular Dynamics and NMR Results. The Journal of Physical Chemistry, 100 (7). 2637-2645 doi:10.1021/jp951713k
Plain TextBeutler, Thomas C., Bremi, Tobias, Ernst, Richard R., van Gunsteren, Wilfred F. (1996) Motion and Conformation of Side Chains in Peptides. A Comparison of 2D Umbrella-Sampling Molecular Dynamics and NMR Results. The Journal of Physical Chemistry, 100 (7). 2637-2645 doi:10.1021/jp951713k
In(1996, January) The Journal of Physical Chemistry Vol. 100 (7) American Chemical Society (ACS)

See Also

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Bremi, Tobias, Ernst, Matthias, Ernst, Richard R. (1994) Side-Chain Motion with Two Degrees of Freedom in Peptides. An NMR Study of Phenylalanine Side Chains in Antamanide. The Journal of Physical Chemistry, 98 (37). 9322-9334 doi:10.1021/j100088a038
Beutler, Thomas C., van Gunsteren, Wilfred F. (1994) The computation of a potential of mean force: Choice of the biasing potential in the umbrella sampling technique. The Journal of Chemical Physics, 100 (2). 1492-1497 doi:10.1063/1.466628
Mordasini Denti, Tiziana Z., Beutler, Thomas C., van Gunsteren, Wilfred F., Diederich, François (1996) Computation of Gibbs Free Energies of Hydration for Simple Aromatic Molecules:  A Comparative Study Using Monte Carlo and Molecular Dynamics Computer Simulation Techniques. The Journal of Physical Chemistry, 100 (10). 4256-4260 doi:10.1021/jp9525797
Beutler, Thomas C., F. van Gunsteren, Wilfred (1995) Umbrella sampling along linear combinations of generalized coordinates. Theory and application to a glycine dipeptide. Chemical Physics Letters, 237. 308-316 doi:10.1016/0009-2614(95)00304-m
Beutler, Thomas C., van Gunsteren, Wilfred F. (1994) Molecular dynamics free energy calculation in four dimensions. The Journal of Chemical Physics, 101 (2). 1417-1422 doi:10.1063/1.467765
Beutler, Thomas C., BĂ©guelin, Daniel R., van Gunsteren, Wilfred F. (1995) Free energy of cavity formation in solvent: Computational, methodological, and physical aspects. The Journal of Chemical Physics, 102 (9). 3787-3793 doi:10.1063/1.468560
Huber, Thomas, van Gunsteren, Wilfred F. (1998) SWARM-MD:  Searching Conformational Space by Cooperative Molecular Dynamics. The Journal of Physical Chemistry A, 102 (29). 5937-5943 doi:10.1021/jp9806258
Smith, Paul E., van Schaik, René C., Szyperski, Thomas, Wüthrich, Kurt, van Gunsteren, Wilfred F. (1995) Internal Mobility of the Basic Pancreatic Trypsin Inhibitor in Solution: A Comparison of NMR Spin Relaxation Measurements and Molecular Dynamics Simulations. Journal of Molecular Biology, 246 (2). 356-365 doi:10.1006/jmbi.1994.0090
Trzesniak, Daniel, Glättli, Alice, Jaun, Bernhard, van Gunsteren, Wilfred F. (2005) Interpreting NMR Data for β-Peptides Using Molecular Dynamics Simulations. Journal Of The American Chemical Society, 127 (41) 14320-14329 doi:10.1021/ja044285h
Glättli, Alice, Daura, Xavier, Bindschädler, Pascal, Jaun, Bernhard, Mahajan, Yogesh R., Mathad, Raveendra I., Rueping, Magnus, Seebach, Dieter, van Gunsteren, Wilfred F. (2005) On the Influence of Charged Side Chains on the Folding–Unfolding Equilibrium of β-Peptides: A Molecular Dynamics Simulation Study. Chemistry - A European Journal, 11 (24). 7276-7293 doi:10.1002/chem.200401129
Lin, Zhixiong, van Gunsteren, Wilfred F. (2013) The effect of branched side chains on the relative stability ofα- andπ-helices: a combination of the enveloping distribution sampling and one-step perturbation methods†. Molecular Physics, 111. 2126-2130 doi:10.1080/00268976.2013.793828
 
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