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
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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47 results for Jason Crain
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
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
Molecular recognition with DNA nanoswitches: Effects of single base mutations on structure
- C.P. Mountford
- A.H. Buck
- et al.
- 2008
- Journal of Physical Chemistry B
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
Solution structure of the aqueous model peptide N-methylacetamide
- Susan K. Allison
- Simon P. Bates
- et al.
- 2006
- Journal of Physical Chemistry B
Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics
- T.W. Whitfield
- J. Crain
- et al.
- 2006
- Journal of Chemical Physics
Structure and hydrogen bonding in neat N-methylacetamide: Classical molecular dynamics and raman spectroscopy studies of a liquid of peptidic fragments
- T.W. Whitfield
- G. Martyna
- et al.
- 2005
- Journal of Physical Chemistry B
Liquid NMA: A surprisingly realistic model for hydrogen bonding motifs in proteins
- Troy W. Whitfield
- Glenn J. Martyna
- et al.
- 2005
- Chemical Physics Letters
Segregation in aqueous methanol enhanced by cooling and compression
- L. Dougan
- R. Hargreaves
- et al.
- 2005
- Journal of Chemical Physics