Structure and internal dynamics of the bovine pancreatic trypsin inhibitor in aqueous solution from long‐time molecular dynamics simulations

Proteins: Structure, Function and Bioinformatics - Tập 23 Số 1 - Trang 49-62 - 1995
Roger M. Brunne1, Kurt D. Berndt2, Peter Güntert2, Kurt Wüthrich2, Wilfred F. van Gunsteren3
1Laboratorium für Physikalische Chemie, ETH-Zentrum, Zürich, Switzerland
2Institut für Molekularbiologie und Biophysik, ETH-Hönggerberg, CH-8093 Zürich, Switzerland
3Laboratorium für Physikalische Chemie, ETH- Zentrum, CH-8092 Zürich, Switzerland

Tóm tắt

AbstractStructural and dynamic properties of bovine pancreatic trypsin inhibitor (BPTI) in aqueous solution are investigated using two molecular dynamics (MD) simulations: one of 1.4 ns length and one of 0.8 ns length in which atom‐atom distance bounds derived from NMR spectroscopy are included in the potential energy function to make the trajectory satisfy these experimental data more closely. The simulated properties of BPTI are compared with crystal and solution structures of BPTI, and found to be in agreement with the available experimental data. The best agreement with experiment was obtained when atom‐atom distance restraints were applied in a time‐averaged manner in the simulation. The polypeptide segments found to be most flexible in the MD simulations coincide closely with those showing differences between the crystal and solution structures of BPTI. © 1995 Wiley‐Liss, Inc.

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Tài liệu tham khảo

10.1051/epn/19861701011

10.1016/0022-2836(90)90157-H

10.1063/1.439059

10.1002/anie.199009921

10.1111/j.1432-1033.1992.tb16716.x

van Gunsteren W. F. Berendsen H. J. C.Groningen Molecular Simulation (GROMOS) Library Manual Biomos Groningen 1987.

10.1016/0022-2836(92)90222-6

10.1107/S0567740875002415

10.1016/S0022-2836(84)80006-6

10.1016/0022-2836(87)90294-4

10.1016/0022-2836(87)90633-4

10.1021/bi00065a008

10.1021/bi00564a006

10.1016/0022-2836(85)90412-7

10.1021/bi00368a001

10.1038/275247a0

10.1016/0022-2836(82)90009-2

10.1038/267585a0

10.1021/bi00539a001

10.1016/0022-2836(84)90177-3

10.1073/pnas.80.14.4315

10.1073/pnas.85.20.7557

10.1073/pnas.89.11.5142

10.1006/jmbi.1993.1350

10.1021/j100111a046

10.1006/jmbi.1994.1172

10.1126/science.1948083

10.1021/ja00011a068

10.1021/bi00605a002

10.1021/j100308a038

10.1063/1.448118

10.1016/0021-9991(77)90098-5

van Gunsteren W. F., 1984, Proceedings NATO/CECAM Workshop on Nucleic Acid Conformation and Dynamics, 79

10.1016/0022-2836(85)90036-1

10.1016/S0022-2836(83)80144-2

van Gunsteren W. F., 1985, Molecular Dynamics and Protein Structure, 92

10.1016/0009-2614(89)87249-5

10.1021/bi00434a014

10.1002/prot.340060203

10.1073/pnas.87.22.8864

10.1002/bip.360221211

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Proteins: Structure, Function and Bioinformatics

Tập 23 Số 1

49-62

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