Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway
- Yves A. Mantz
- Helene Gerard
- et al.
- 2006
- Journal of Physical Chemistry B
Paper
Publications
90 results for Glenn J. Martyna
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble
- Mark E. Tuckerman
- José Alejandre
- et al.
- 2006
- Journal of Physics A: Mathematical and General
PaperStructural 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
PaperStructural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions
- Yves A. Mantz
- Bin Chen
- et al.
- 2005
- Journal of Physical Chemistry B
PaperStructure 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
PaperLiquid NMA: A surprisingly realistic model for hydrogen bonding motifs in proteins
- Troy W. Whitfield
- Glenn J. Martyna
- et al.
- 2005
- Chemical Physics Letters
PaperEfficient evaluation of nonlocal pseudopotentials via euler exponential spline interpolation
- Hee-Seung Lee
- Mark E. Tuckerman
- et al.
- 2005
- ChemPhysChem
PaperTemperature-dependent water structure: Ab initio and empirical model predictions
- Yves A. Mantz
- Bin Chen
- et al.
- 2005
- Chemical Physics Letters
PaperLong range interactions on wires: A reciprocal space based formalism
- Peter Mináry
- Joseph A. Morrone
- et al.
- 2004
- Journal of Chemical Physics
PaperScalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers
- Ramkumar V. Vadali
- Yan Shi
- et al.
- 2004
- Journal of Computational Chemistry
Paper