Search Results - "Schlenkrich, M"

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins by MacKerell, A. D, Bashford, D, Bellott, M, Dunbrack, R. L, Evanseck, J. D, Field, M. J, Fischer, S, Gao, J, Guo, H, Ha, S, Joseph-McCarthy, D, Kuchnir, L, Kuczera, K, Lau, F. T. K, Mattos, C, Michnick, S, Ngo, T, Nguyen, D. T, Prodhom, B, Reiher, W. E, Roux, B, Schlenkrich, M, Smith, J. C, Stote, R, Straub, J, Watanabe, M, Wiórkiewicz-Kuczera, J, Yin, D, Karplus, M

“…New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent…”
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Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study by Dufner, H., Kast, S. M., Brickmann, J., Schlenkrich, M.

“…The calculated Madelung energies and Madelung forces of the electrostatic interaction for nine crystal structures are reported. The method of direct summation…”
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Molecular dynamics studies of the interface between a model membrane and an aqueous solution by Nicklas, K., Böcker, J., Schlenkrich, M., Brickmann, J., Bopp, P.

“…Molecular Dynamics (MD) computer simulation studies are reported for a system consisting of two model membranes in contact with an aqueous solution. The…”
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Force field parameters for carbohydrates by Reiling, Stephan, Schlenkrich, Michael, Brickmann, Jürgen

“…A new set of force field parameters for carbohydrates is reported. The parameter set is based on the CHARMM22 force field of Karplus and co‐workers. The…”
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Theoretical investigations on 1,2-ethanediol: The problem of intramolecular hydrogen bonds by Reiling, Stephan, Brickmann, Jürgen, Schlenkrich, Michael, Bopp, Philippe A.

“…The conformational space of 1,2‐ethanediol is studied on the basis of ab initio and semiempirical calculations. All possible conformers are treated. The…”
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Molecular dynamics simulation of zeolite NaY: a study of structure, dynamics, and thermalization of sorbates by Schrimpf, Gerhard, Schlenkrich, Michael, Brickmann, Juergen, Bopp, Philippe

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Molecular dynamics simulation of a n-hexadecyltrimethylammonium chloride monolayer by Boecker, Josef, Schlenkrich, Michael, Bopp, Philippe, Brickmann, Juergen

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Triangulation algorithms for the representation of molecular surface properties by Heiden, W, Schlenkrich, M, Brickmann, J

“…A triangulation algorithm for a dotted surface (i.e. a surface defined by point coordinates in three dimensions) is given. The individual triangles are…”
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Molecular dynamics simulation of zeolite NaY. A tudy of structure, dynamics, and thermalization of sorbates by SCHRIMPF, G, SCHLENKRICH, M, BRICKMANN, J, BOPP, P

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