Molecular Dynamics Simulation Studies

Wang W, Nelson K A, Xiao L and Coker D F 1994 Molecular dynamics simulation studies of solvent cage effects on photodissociation in condensed phases J. Chem. Phys. 101 9663-71... [Pg.865]

Schreiber, H., Steinhauser, O. Molecular dynamic simulation studies of solvated polypeptides why the cutoff scheme does not work. Chem. Phys. 168 (1992) 75-89. [Pg.31]

Vl L, J R Walker and C R A Catlow 1984. A Molecular Dynamics Simulation Study of the iperionic Conductor Lithium Nitride I. Journal of Physical Chemistry 17 6623-34. [Pg.366]

T Ichiye, RB Yelle, JB Koerner, PD Swartz, BW Beck. Molecular dynamics simulation studies of electron transfer properties of Ee-S proteins. Biomacromolecules Erom 3-D Structure to Applications. Hanford Symposium on Health and the Environment 34, Pasco, WA, 1995, pp 203-213. [Pg.414]

Molecular Dynamics Simulation Studies Mean Square Displaeement... [Pg.161]

A crystallographic analysis of xenon binding to [NiFe] hydrogenase, together with a molecular dynamic simulation study of xenon and dihydrogen diffusion in the enzyme interior, suggests the existence of hydrophobic channels connecting the molecular surface with the active site 184). [Pg.393]

Khan KM et al. (2005) A facile and improved synthesis of sildenafil (Viagra) analogs through solid support microwave irradiation possessing tyrosinase inhibitory potential, their conformational analysis and molecular dynamics simulation studies. Mol Divers 9(l-3) 15-26... [Pg.95]

Peter, C., Daura, X., and van Gunsteren, W. F. (2000). Peptides of aminoxy acids A molecular dynamics simulation study of conformational equilibria under various conditions./. Am. Chem. Soc. 122, 7461-7466. [Pg.382]

Dynamics in Bulk Polyethylene A Molecular Dynamics Simulation Study. [Pg.60]

Pressure Dependence of the Structure Factor of 1,4-Polybutadiene Melts. A Molecular Dynamics Simulation Study. [Pg.62]

Molecular Dynamics Simulation Study of Elastic Properties of HMX. [Pg.184]

Destabilization Mechanism of Alzheimer s Ap42 Protofibrils With a Small-Molecule Inhibitor A Molecular Dynamics Simulation Study... [Pg.95]

Lyubartsev, A.P., Jacobsson, S.P., Sundholm, G and Laaksonen, A. Solubility of organic compounds in water/octanol systems. An expanded ensemble molecular dynamics simulation study of log Pparameters, J. Phys. Chem. B, 105(32) 7775-7782, 2001. [Pg.1690]

Rog, T., Pasenkiewicz-Gierula, M. Cholesterol-sphingomyelin interactions a molecular dynamics simulation study. Biophys. J. 2006, 91, 3756-67. [Pg.18]

Abstract. The physical nature of nonadditivity in many-particle systems and the methods of calculations of many-body forces are discussed. The special attention is devoted to the electron correlation contributions to many-body forces and their role in the Be r and Li r cluster formation. The procedure is described for founding a model potential for metal clusters with parameters fitted to ab initio energetic surfaces. The proposed potential comprises two-body, three-body, and four body interation energies each one consisting of exchange and dispersion terms. Such kind of ab initio model potentials can be used in the molecular dynamics simulation studies and in the cinalysis of binding in small metal clusters. [Pg.137]

Suek NW, Lamm MH. Effect of terminal group modification on the solution properties of dendrimers a molecular dynamics simulation study. Macromolecules 2006 39 4247-4255. [Pg.304]

Bhargava, B.L., and Balasubramanian, S., Intermolecular structure and dynamics in an ionic liquid A Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride, Chem. Phys. Lett., 417, 486-491, 2006. [Pg.95]

Hwang, M.J., A Molecular Dynamic Simulation Study of Gas Hydrates, Ph.D. Thesis, University of Pittsburgh, Pittsburgh, PA (1989). [Pg.315]

B.-C. Perng and B. M. Ladanyi, Longitudinal dielectric properties of molecular liquids molecular dynamics simulation studies of CH3CN, C6H6, and C02, J. Chem. Phys., 110 (1999) 6389-405. [Pg.387]

B. D. Bursulaya and H. J. Kim, Spectroscopic and dielectric properties of liquid water a molecular dynamics simulation study, J. Chem. Phys., 109 (1998) 4911-19. [Pg.387]

Lu SY, Jiang YJ, Zou JW, Wu TX (2011) Molecular modeling and molecular dynamics simulation studies on pyrrolopyrimidine-based alpha-helix mimetic as dual inhibitors of MDM2 and MDMX. J Mol Graph Model 30467-178... [Pg.112]

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