Macromolecular systems

Rehahn M, Mattice W L and Suter U W 1997 Rotational isomeric state models in macromolecular systems Adv. Polym. Sc/. 131/132... 

Grubmiiller, 1995] Grubmiiller, H. Predicting slow structural transitions in macromolecular systems Conformational Flooding. Phys. Rev. E. 52 (1995) 2893-2906... 

Plimpton, S., Hendrickson, B. A New Parallel Method for Molecular Dynamics Simulation of Macromolecular Systems. 1994. Technical Report SAND94-1862. Sandia National Laboratories. 

The OPLS force field is described in twtt papers, one discussing parameters for proteins W. L. Jorgensen and J. Tirado-Rives,/. Amer. (. hem. Soc., 110, 1557 (iy8K) and on e discii ssin g param eters for n iicleotide bases [J. Pranata, S. Wiersch ke, and W. L. Jorgen sen. , /.. Amer. Chem. Soc.. 117, 281(1 ( 1991)1. The force field uses the united atom concept ftir many, but not all. hydrttgens attached to carbons to allow faster calculation s on macromolecular systems. The amino and nucleic acid residue templates in HyperChein automatically switch to a united atom representation where appropriate when th e OPLS option is selected. 

E. S. Clark, paper presented at Symposium on Helices in Macromolecular Systems, Polytechnic Institute of Brooklyn, Brooklyn, N.Y., May 16, 1959. 

The highest probability paths will make the argument of the exponential small. That will be true for paths that follow Newtonian dynamics where mr = F(r). Olender and Elber [45] demonstrated how large values of the time step ht can be used in a way that projects out high frequency motions of the system and allows for the simulation of long-time molecular dynamics trajectories for macromolecular systems. 

MK Gilson, B Homg. Calculation of the total electrostatic energy of a macromolecular system Solution energies, binding energies, and conformational analysis. Proteins 4 7-18, 1988. 

Fendler, J., Fendler, E. Catalysis in micellar and macromolecular systems. New York Academic Press 1975... 

Coordination and redox chemistry of some macromolecular systems. A. Skorobogaty and T. D. Smith, Coord. Chem. Rev., 1984, 53, 55-226 (783). 

J. H. Fendler and E. J. Fendler, Catalysis in Micellar and Macromolecular Systems, Academic Press, New York, 1975. 

At the moment there exist no quantum chemical method which simultaneously satisfies all demands of chemists. Some special demands with respect to treatment of macromolecular systems are, the inclusion of as many as possible electrons of various atoms, the fast optimization of geometry of large molecules, and the high reliability of all data obtained. To overcome the point 4 of the disadvantages, it is necessary to include the interaction of the molecule with its surroundings by means of statistical thermodynamical calculations and to consider solvent influence. 

Kaplan DL (ed) (1998) Biopolymers from Renewable Resources Macromolecular Systems-Materials Approach. Springer, Berlin Heidelberg New York... 

The simulation of macromolecular systems involves, in principle, the same difficulties as that of compounds of low-molecular mass, but the polymeric nature of the molecules tends to aggravate the computational problems faced by investigators of small molecules. 

Rehahn M, Mattice WL, Suter UW (1997) Rotational isomeric state models in macromolecular systems. In Advances in Polymer Science, Springer, Berlin... 

In terms of the three-dimensional local coordinate transformations R leading to the local basis set transformations Tf k>, the entire macromolecular system is naturally covered with a family of local coordinate systems. These local coordinate systems are also pairwise compatible, since the actual transformation V< > between any two such local systems of some serial indices k and k can be given explicitly as... 

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