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You searched on: Author: vincent shen

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21. Coarse-Grained Strategy for Modeling Protein Stability in Concentrated Solutions III: Directional Protein Interactions
Published: 6/1/2007
Authors: Jason K. Cheung, Vincent K Shen, Jeffrey R. Errington, Thomas M. Truskett
Abstract: We introduce an extension to the coarse-grained modeling strategy described in parts I and II of this investigation to account for the possibility of non-uniform spatial distributions of hydrophobic residues on the solvent-exposed surfaces of native ...

22. Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation
Published: 5/12/2007
Authors: Vincent K Shen, Raymond Dale Mountain, Jeffrey R. Errington
Abstract: We report results from a comparative study of the influence of tail corrections on the surface tension of the Lennard-Jones fluid. We find that cutoff-independent surface tensions can be obtained by applying a set of tail corrections recently introdu ...

23. Nucleation and Cavitation of Spherical, Cylindrical, and Slab-Like Droplets and Bubbles in Small Systems
Published: 7/1/2006
Authors: Luis G MacDowell, Vincent K Shen, Jeffrey R. Errington
Abstract: We employ a capillary drop model and obtain analytical results that allow us to predict the shape of subcritical isotherms inside the coexistence region of small finite-sized systems. We find that depending on system size, there exist different sequ ...

24. Determination of Surface Tension in Binary Mixtures Using Transition-Matrix Monte Carlo
Published: 1/1/2006
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: We present a methodology based on grand-canonical transition-matrix Monte Carlo and finite-size scaling analysis to calculate surface tensions in binary mixtures. In particular, mixture transition-matrix Monte Carlo is first used to calculate apparen ...

25. Direct Evaluation of Multi-Component Phase Equilibria Using Flat-Histogram Methods
Published: 10/1/2005
Authors: Jeffrey R. Errington, Vincent K Shen
Abstract: We present a method for directly locating density-driven phase transitions in multi-component systems. Phase coexistence conditions are determined through manipulation of a total density probability distribution evaluated over a density range that i ...

26. Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures
Published: 2/1/2005
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: We present a new computational methodology for determining fluid-phase equilibria in binary mixtures. The method is based on a combination of highly efficient transition-matrix Monte Carlo and histogram reweighting. In particular, a directed grand-ca ...

27. Metastability and Instability in the Lennard-Jones Fluid Investigated by Transition-Matrix Monte Carlo
Published: 9/1/2004
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: Grand canonical transition-matrix Monte Carlo is used to investigate kinetic and thermodynamic stability limits of the liquid and vapor in the Lennard-Jones fluid. Kinetic spinodal are associated with a vanishing of the free energy barrier between me ...

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