International Organizations and Development, 1945-1990 ||
- 作者Frey, Marc; Kunkel, Sönke; Unger, Corinna R.
- 文件大小4439.72KB
- 发表时间2014
- DOI10.1057/9781137437549
Multiconfiguration thermodynamic integrationStraatsma, T. P.; McCammon, J. A. · The Journal of Chemical Physics · 1991
Load balancing of molecular dynamics simulation with NWChemStraatsma, T. P.; McCammon, J. A. · 2001
Treatment of rotational isomeric states. III. The use of biasing potentialsStraatsma, T. P.; McCammon, J. A. · The Journal of Chemical Physics · 1994
Separation-shifted scaling, a new scaling method for Lennard-Jones interactions in thermodynamic integrationZacharias, M.; Straatsma, T. P.; McCammon, J. A. · The Journal of Chemical Physics · 1994
Inversion of receptor binding preferences by mutagenesis: Free energy thermodynamic integration studies on sugar binding to L-arabinose binding proteinsZacharias, M.; Straatsma, T. P.; McCammon, J. A.; Quiocho, F. A. · Biochemistry · 1993
Treatment of rotational isomers in free energy evaluations. Analysis of the evaluation of free energy differences by molecular dynamics simulations of systems with rotational isomeric statesStraatsma, T. P.; McCammon, J. A. · The Journal of Chemical Physics · 1989
Treatment of rotational isomers in free energy calculations. II. Molecular dynamics simulation study of 18-crown-6 in aqueous solution as an example of systems with large numbers of rotational isomeric statesStraatsma, T. P.; McCammon, J. A. · The Journal of Chemical Physics · 1989
Molecular modelling of cation–π interactionsLamoureux, Guillaume; Orabi, Esam A. · Molecular Simulation · 2012
Molecular simulations in generalised ensembleOkamoto, Yuko · Molecular Simulation · 2012
Multiscale modelling of asphaltene disaggregationStoyanov, Stanislav R.; Gusarov, Sergey; Kovalenko, Andriy · Molecular Simulation · 2008
Leapfrog Rotational AlgorithmsFincham, David · Molecular Simulation · 1992
A force field for naproxenRömer, Frank; Kraska, Thomas · Molecular Simulation · 2012
Inverse Problem in Materials ScienceRudnyi, E. B.; Kuzmenko, V. V.; Voronin, G. F. · Molecular Simulation · 2000
Leapfrog Rotational Algorithms for Linear MoleculesFincham, David · Molecular Simulation · 1993
Interfaces in Molecular DockingMitchell, Julie C.; Shahbaz, Sharokina; Ten Eyck, Lynn F. · Molecular Simulation · 2004