A simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations
- Raphael Z. Troitzsch
- Paul R. Tulip
- et al.
- 2008
- Biophysical Journal
Paper
Publications
90 results for Glenn J. Martyna
Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer
- Eric Bohm
- Abhinav Bhatele
- et al.
- 2008
- IBM J. Res. Dev
PaperMolecular mechanisms of cryoprotection in aqueous proline: light scattering and molecular dynamics simulations
- R.Z. Troitzsch
- H. Vass
- et al.
- 2008
- Journal of Physical Chemistry B
PaperA fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: Application to the 6-D torus QCDOC supercomputer
- Bin Fang
- Glenn Martyna
- et al.
- 2007
- Computer Physics Communications
PaperStructure of aqueous proline via parallel tempering molecular dynamics and neutron diffraction
- R.Z. Troitzsch
- G. Martyna
- et al.
- 2007
- Journal of Physical Chemistry B
PaperPerformance of the 3D FFT on the 6D network torus QCDOC parallel supercomputer
- Bin Fang
- Yuefan Deng
- et al.
- 2007
- Computer Physics Communications
PaperError and timing analysis of multiple time-step integration methods for molecular dynamics
- Guowen Han
- Yuefan Deng
- et al.
- 2007
- Computer Physics Communications
PaperLow variance energy estimators for systems of quantum Drude oscillators: Treating harmonic path integrals with large separations of time scales
- Troy W. Whitfield
- Glenn J. Martyna
- 2007
- Journal of Chemical Physics
PaperSolution structure of the aqueous model peptide N-methylacetamide
- Susan K. Allison
- Simon P. Bates
- et al.
- 2006
- Journal of Physical Chemistry B
PaperA unified formalism for many-body polarization and dispersion: The quantum Drude model applied to fluid xenon
- Troy W. Whitfield
- Glenn J. Martyna
- 2006
- Chemical Physics Letters
Paper