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OnderzoekZernike (ZIAM)

Refereed academic publications of 1995

Molecular Dynamics
  1. Bekker, H., Dijkstra, E.J., Renardus, M.K.R. & Berendsen, H.J.C. An efficient, box shape independent nonbonded force and virial algorithm for molecular-dynamics. Molecular Simulation 14 (3) 137-151 (1995)

  2. Bekker, H., Berendsen, H.J.C. & Gunsteren, W.F.v. Force and virial of torsional-angle-dependent potentials. Journal of Computational Chemistry 16 (5) 527-533 (1995)

  3. Berendsen, H.J.C., van der Spoel, D. & van Drunen, R. GROMACS - a message-passing parallel molecular-dynamics implementation. Computer Physics Communications 91 (1-3) 43-56 (1995)

  4. de Wijs, G.A., Pastore, G., Selloni, A. & van der Lugt, W. Electron-ion correlation in liquid-metals from first principles - liquid Mg and liquid Pi. Physical Review Letters 75 (24) 4480-4483 (1995)

  5. de Wijs, G.A., Pastore, G., Selloni, A. & van der Lugt, W. First-principles molecular-dynamics simulation of liquid CSPB. Journal of Chemical Physics 103 (12) 5031-5040 (1995)

  6. Drenth, F.J., Berendsen, H.J.C. & Tissen, J.T.W.M. Hydrodynamic protein interactions JGEM. Faseb Journal 9 (6) A1467 (1995)

  7. Fraaije, J.G.E.M. & Evers, O.A. Implementation of dynamic density functional theory for self- organizing complex fluids on parallel computers. High-Performance Computing and Networking 919 441-447 (1995)

  8. Gunsteren, W.F.v., Hunenberger, P.H., Mark, A.E., Smith, P.E. & Tironi, I.G. Computer simulation of protein motion. Computer Physics Communications 91 (1-3) 305-319 (1995)

  9. Gunsteren, W.F.v., Hunenberger, P.H., Kovacs, H., Mark, A.E. & Schiffer, C.A. Investigation of protein unfolding and stability by computer simulation. Philosophical Transactions of the Royal Society of London Series B-Biological Sciences 348 (1323) 49-59 (1995)

  10. Hunenberger, P.H., Mark, A.E. & Gunsteren, W.F.v. Computational approaches to study protein unfolding - hen egg- white lysozyme as a case-study. Proteins-Structure Function and Genetics 21 (3) 196-213 (1995)

  11. Hunenberger, P.H., Mark, A.E. & Gunsteren, W.F.v. Fluctuation and cross-correlation analysis of protein motions observed in nanosecond molecular-dynamics simulations. Journal of Molecular Biology 252 (4) 492-503 (1995)

  12. Jordan, P.C., van Maaren, P.J., Mavri, J., van der Spoel, D. & Berendsen, H.J.C. Towards phase transferable potential functions - methodology and application to nitrogen. Journal of Chemical Physics 103 (6) 2272-2285 (1995)

  13. Kovacs, H., Mark, A.E., Johansson, J. & Gunsteren, W.F.v. The effect of environment on the stability of an integral membrane helix - molecular-dynamics simulations of surfactant protein-c in chloroform, methanol and water. Journal of Molecular Biology 247 (4) 808-822 (1995)

  14. Mark, A.E., Xu, Y.W., Liu, H.Y. & Gunsteren, W.F.v. Rapid non-empirical approaches for estimating relative binding free energies. Acta Biochimica Polonica 42 (4) 525-535 (1995)

  15. Mavri, J. & Berendsen, H.J.C. Calculation of the proton-transfer rate using density-matrix evolution and molecular-dynamics simulations - inclusion of the proton excited-states. Journal of Physical Chemistry 99 (34) 12711-12717 (1995)

  16. Smith, L.J., Mark, A.E., Dobson, C.M. & Gunsteren, W.F.v. Comparison of MD simulations and nmr experiments for hen lysozyme - analysis of local fluctuations, cooperative motions, and global changes. Biochemistry 34 (34) 10918-10931 (1995)

  17. van Aalten, D.M.F., Findlay, J.B.C., Amadei, A. & Berendsen, H.J.C. Essential dynamics of the cellular retinol-binding protein - Evidence for ligand-induced conformational changes. Protein Engineering 8 (11) 1129-1135 (1995)

  18. van Aalten, D.M.F., Amadei, A., Linssen, A.B.M., Eijsink, V.G.H., Vriend, G. & Berendsen, H.J.C. The essential dynamics of thermolysin - confirmation of the hinge-bending motion and comparison of simulations in vacuum and water. Proteins-Structure Function and Genetics 22 (1) 45-54 (1995)

  19. van Buuren, A.R., Marrink, S.J. & Berendsen, H.J.C. Characterization of aqueous interfaces with different hydrophobicities by molecular dynamics. Colloids and Surfaces A-Physicochemical and Engineering Aspects 102 143-157 (1995)

  20. van Buuren, A.R., de Vlieg, J. & Berendsen, H.J.C. Structural-properties of 1,2-diacyl-sn-glycerol in bulk and at the water interface by molecular-dynamics. Langmuir 11 (8) 2957-2965 (1995)

Last modified:22 October 2012 2.30 p.m.