#### Filter Results:

- Full text PDF available (5)

#### Publication Year

2011

2018

- This year (3)
- Last 5 years (8)
- Last 10 years (11)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

- Sikandar Y Mashayak, N. R. Aluru
- The Journal of chemical physics
- 2012

We develop thermodynamic state-dependent single-site isotropic coarse-grained potentials to predict the structure of water confined inside graphene slit-like channels by two multiscale simulationâ€¦ (More)

- Sikandar Y Mashayak, N. R. Aluru
- Journal of chemical theory and computation
- 2012

We propose a coarse-grained potential model to predict the concentration and potential profiles of confined water. In this model, we represent one water molecule with one coarse-grained bead, suchâ€¦ (More)

Discrete nature of water plays critical role in protein folding and thermodynamics. Explicit all-atom modeling of solvent severely limits the length and time scales of molecular dynamics simulationsâ€¦ (More)

- Sikandar Y Mashayak, M H Motevaselian, N. R. Aluru
- The Journal of chemical physics
- 2015

We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuumâ€¦ (More)

- Sikandar Y Mashayak, Mara N. Jochum, +4 authors Xuhui Huang
- PloS one
- 2015

We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. Weâ€¦ (More)

- Sikandar Y Mashayak, Linling Miao, N. R. Aluru
- The Journal of chemical physics
- 2018

Coarse-grained (CG) molecular dynamics (MD) simulations have become popular for investigating systems on multiple length and time scales ranging from atomistic to mesoscales. In CGMD, several atomsâ€¦ (More)

- Alireza Moradzadeh, M H Motevaselian, Sikandar Y Mashayak, Narayana R. Aluru
- Journal of chemical theory and computation
- 2018

We develop coarse-grained force fields (CGFFs) for computationally efficient and accurate molecular simulation of imidazolium-based ionic liquids. To obtain CGFF parameters, we employ a systematicâ€¦ (More)

- M H Motevaselian, Sikandar Y Mashayak, N. R. Aluru
- The Journal of chemical physics
- 2015

Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to constructâ€¦ (More)

- Sikandar Y Mashayak, Narayana R. Aluru
- The Journal of chemical physics
- 2018

Charge inversion is a widely observed phenomenon. It is a result of the rich statistical mechanics of the molecular interactions between ions, solvent, and charged surfaces near electric doubleâ€¦ (More)