Conformational Plasticity in an HIV-1 Antibody Epitope
- Paul R. Tulip
- Craig Gregor
- et al.
- 2010
- Journal of Physical Chemistry B
Publications
Date
Featured collections
Popular topics
90 results for Glenn J. Martyna
Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator
- Tang-Qing Yu
- José Alejandre
- et al.
- 2010
- Chemical Physics
Norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting drude oscillators: Application to solid xenon
- Andrew Jones
- Andrew Thompson
- et al.
- 2009
- Physical Review B - CMMP
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
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
Molecular 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
A 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
Structure of aqueous proline via parallel tempering molecular dynamics and neutron diffraction
- R.Z. Troitzsch
- G. Martyna
- et al.
- 2007
- Journal of Physical Chemistry B
Performance of the 3D FFT on the 6D network torus QCDOC parallel supercomputer
- Bin Fang
- Yuefan Deng
- et al.
- 2007
- Computer Physics Communications
Low 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