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CHEMICAL PHYSICS

• Comparing theoretical and experimental backbone-dependent sidechain conformational preferences for linear, branched, aromatic and polar residues
  Marcus, E., Keller, D.A., Shibata, M., Ornstein, R.L. and Rein, R.
  page 157-171
• Design of new inhibitors of HIV-1 aspartic protease
  Miertus, S., Furlan, M., Tossi, A. and Romeo, D.
  page 173-180
• Computer-aided study of the relationship between structure and antituberculosis activity of a series of isoniazid derivatives
  Klopman, G., Fercu, D. and Jacob, J.
  page 181-193
• Transition structure and reactive complexes for hydride transfer in an isoalloxazine-nicotinamide complex. On the catalytic mechanism of glutathione reductase. An ab initio MO SCF study
  Diaz, W., Aullo, J.M., Paulino, M. and Tapia, O.
  page 195-203
• PCILO investigations on the conformation of two-base hairpin loop in DNA
  Bhaumik, S.R., Saran, A. and Govil, G.
  page 205-211
• PCILO studies on anti-AIDS agents: conformation of ddG and ddAPR
  Saran, A. and Ojha, R.P.
  page 213-221
• 1,1,1-Trichloroethane-bound cytochrome P450cam dynamics. Does active site water make a difference?
  Manchester, J.I., Paulsen, M.D., Rein, R. and Ornstein, R.L.
  page 223-231
• Correlation between energetics and toxicities of single-carbon halides
  Kaufman, J.J., Koski, W.S., Roszak, S. and Balasubramanian, K.
  page 233-237
• The effect of intramolecular H-bonds on the aqueous solution continuum description of the N-protonated form of dopamine
  Alagona, G. and Ghio, C.
  page 239-249
• Mechanism of action of antifreeze polypeptide HPLC6 in solution: analysis of solvent behaviour by molecular dynamics
  Brooke-Taylor, C.A., Grant, G.H., Elcock, A.H. and Richards, W.G.
  page 251-261
• Poisson-Boltzmann calculations for nucleic acids and nucleic acids complexes
  Zakrzewska, K., Madami, A. and Lavery, R.
  page 263-269
• Structure-function correlation of intramolecular electron transfer in wild type and single-site mutated azurins
  Farver, O., Skov, L.K., Gilardi, G., van Pouderoyen, G., Canters, G.W., Wherland, S. and Pecht, I.
  page 271-277
• Electrostatic effects on the rates of DNA-catalyzed reactions
  Pack, G.R. and Wong, L.
  page 279-288
• Relationships of molecular surface electrostatic potentials to some macroscopic properties
  Murray, J.S., Brinck, T. and Politzer, P.
  page 289-299
• Molecular and electrostatic properties of the N-methylated nucleic acid bases by density functional theory
  Bakalarski, G., Grochowski, P., Kwiatkowski, J.S., Lesyng, B. and Leszczynski, J.
  page 301-311
• A theoretical study of a model of N-tert-butyl--phenylnitrone (PBN) as active oxygen species scavenger
  Nakai, S., Yoneda, F., Yamabe, T. and Fukui, K.
  page 313-326
• Low frequency motions in phosphoglycerate kinase. A normal mode analysis
  Guilbert, C., Pecorari, F., Perahia, D. and Mouawad, L.
  page 327-336
• Interactions of anesthetics with the membrane-water interface
  Pohorille, A., Cieplak, P. and Wilson, M.A.
  page 337-345
• Radiationless decay via ESIPT of the first excited singlet of the hemiporphyrazine
  Peluso, A., Garzillo, C. and Del Re, G.
  page 347-351
• Molecular force fields of uracil and thymine, through neutron inelastic scattering experiments and scaled quantum mechanical calculations
  Aamouche, A., Berthier, G., Coulombeau, C., Flament, J.P., Ghomi, M., Henriet, C., Jobic, H. and Turpin, P.Y.
  page 353-363
• Nonempirical ab initio calculations on DNA base pairs
  Sponer, J. and Hobza, P.
  page 365-372
• Quantum molecular study of S-methylated forms of sulfur mustard
  Hamza, A., Broch, H. and Vasilescu, D.
  page 373-389
• Solvent effects on the internal rotation of neutral and protonated glyoxal
  Coitino, E.L. and Tomasi, J.
  page 391-402
• The effect of hydrogen bonding on protonation energies and ion pair formation
  Fulscher, M.P. and Mehler, E.L.
  page 403-410
• Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3-6, 8)
  Grimme, S. and Peyerimhoff, S.D.
  page 411-417
• On the deprotonation of the cation radicals of substituted ethylenes. A heterolytic or homolytic process?
  Camanyes, S., Lluch, J.M. and Bertran, J.
  page 419-427
• Chemical softness in model electronic systems: dependence on temperature and chemical potential
  Chattaraj, P.K., Cedillo, A. and Parr, R.G.
  page 429-437
• Polarization of the excited states of twisted ethylene in a non-symmetrical environment
  Ziljstra, R.W.J., van Duijnen, P.Th. and de Vries, A.H.
  page 439-446
• Valence bond description of spin properties of -conjugated systems
  Xiangzhu, L. and Paldus, J.
  page 447-461
• Ionization and attachment in valence bond theory
  McWeeny, R.
  page 463-468
• The electronic structures and magnetic properties of one-dimensional ABO₆ chains in Sr₃ABO₆ (A = Co, Ni; B = Pt, Ir) and two-dimensional MO₃ sheets in InMO₃ (M = Fe, Mn)
  Vajenine, G.V., Hoffmann, R. and zur Loye, H.
  page 469-478