Computational Macromolecular Lab

 
 
Publications

Retention behavior of star-shaped polystyrene near the chromatographic critical condition, K. Im; H.-W. Park; Y. Kim; S. Ahn; T. Chang; K. Lee; H.-J. Lee; J. Ziebarth, Y. Wang. Macromolecules 41 (9), 3375-3383 (2008)

Dissipative particle dynamics simulation on a ternary system with nanoparticles, double-hydrophilic block copolymers and solvent, Jianhua Huang, Mengbo Luo, Yongmei Wang, J. Phys. Chem. B 112 (22), 6735-6741 (2008)

Selective adsorption of heteropolymer onto heterogeneous surfaces-interplay between sequences and surface patterns, J. D. Ziebarth, J. Williams, Yongmei Wang, Macromolecules 41 (13), 4929-4936 (2008)

Dissipative particle dynamics simulation of on-chip hydrodynamic chromatography, Yongmei Wang, Wenhua Jiang, Sarah Miller, Eugene Eckstein, J. Chromatography A 1198, 140-147 (2008)

Effects of protein subunits removal on the computed motions of partial 30S structures of the ribosome. Aimin Yan, Yongmei Wang, Andrezj Kloczkowski, Robert Jernigan, J. Chem. Theory & Computation, 4 (10),1757-1767 (2008 )

Control of Aggregation of Nanoparticles by Double-Hydrophilic Block Copolymers: A Dissipative Particle Dynamics Study, Jianhua Huang, Yongmei Wang, J. Phys. Chem. B, 111, 7735-7741 (2007)

Dependence of the Critical Adsorption Point on Surface and Sequence Disorders for Self-Avoiding Walks Interacting with a Planar Surface. Jesse Ziebarth, Yongmei Wang, Alexey Polotsky, Mengbo Luo. Macromolecules 40, 3498-3504 (2007)

Pressure driven flow of polymer solutions in the nanoscale slit pores, Jaime. A. Millan, Wenhua Jiang, Mohamed Laradji, Yongmei Wang, J. Chem. Phys. 126, 124905 (2007)

Hydrodynamic interaction in polymer solutions simulated with dissipative particle dynamics, Wenhua Jiang, Jianhua Huang, Yongmei Wang, and Mohamed Laradji, J. Chem. Phys. 126, 044901 (2007)

Flow Control by Smart Nanofluidic Channels: A Dissipative Particle Dynamics Simulation. Jianhua Huang, Yongmei Wang, M. Laradji, Macromolecules, 39, 5546-5545 (2006)

Molecular dynamic simulations of N-terminal receiver domain of NtrC reveal intrinsic conformational flexibility in the inactive state. Xiaohua Hu, Yongmei Wang, J. Biomolec. Struct. & Dynamic. 23, 485-580 (2006).

Comparison of tRNA’s motions in the free and ribosomal bound structures. Y. Wang, R. L. Jernigan, Biophysics 89, 3399-3409 (2005).

The adsorption and partitioning of self-avoiding walk chains into pores from a bulk theta solution. J. Ziebarth, S. Orelli, Y. Wang, Polymer 46, 10450-10456 (2005).

Retention behaviors of block copolymers in liquid chromatography at the critical condition. W. Jiang, S. Khan, Y. Wang, Macromolecules 38, 7514-7520 (2005).

Partitioning of polymers into pores with surface interactions at dilute solution limit, Y. Wang, D. Howard, Y. Gong. Polymer 45, 313-320 (2004)

Global ribosome motions revealed with elastic network model. Y. Wang, A. J. Rader, I. Bahar, R. L. Jernigan J. Struct. Biol. 147, 302-314 (2004).

Computer simulation studies on overlapping polymer chains confined in narrow channels. I. Teraoka, Y. Wang. Polymer 45, 3835-3843 (2004).

Confinement free energy and chain conformations of homopolymers confined between two repulsive walls. Y. Wang, J. Chem. Phys. 121, 3898-3904 (2004).

Thermodynamics and partitioning of homopolymers into a slit-a grand canonical Monte Carlo simulation study. W. Jiang, Y. Wang, J. Chem. Phys.121, 3905-3913 (2004).

A Computational Investigation of the Critical Condition Used in the Liquid Chromatography of Polymers, S. Orelli, W. Jiang, Y. Wang. Macromolecules 37, 10073-10078 (2004).

Comparison of partitioning of a bimodal polymer mixture into micropores in good and q solvents: A Monte Carlo study. P. Cifra, Y. Wang, I. Teraoka, Macromolecules 35, 1446-1450 (2002).

Partitioning of bimodal polymer mixtures into a slit: effect of slit width, composition and pore-to-bulk volume ratio. Y. Wang, Q. Lin, P. Cifra, I. Teraoka, Colloids and Surfaces A: physiochemical and Engineering Aspect, 206, 305-312 (2002).

Polymer chains in good solvent facing impenetrable walls: what is the distance to the wall in lattice Monte Carlo simulations, I. Teraoka, P. Cifra, Y. Wang, Colloids and Surfaces A: physiochemical and Engineering Aspect, 206, 299-303 (2002).

Partitioning of polymers into pores near the critical adsorption point, Y. Gong, Y. Wang, Macromolecules 35, 7492-7498 (2002).

Simulation of the random scission of C-C bonds in the initial stage of the thermal degradation of polyethylene. P. Doruker; Y. Wang; W. L. Mattice. Comput. Theor. Polym. Sci. 11, 155-166, (2001).

Lattice Monte Carlo simulation for the partitioning of a bimodal polymer mixture into a slit. Y. Wang, I. Teraoka, P. Cifra. Macromolecules 34, 127-133 (2001).

Effective-medium Gaussian-chain theory for semidilute polymer solutions confined to a slit. I. Teraoka, Y. Wang. J. Chem. Phys. 115, 1105-1114 (2001).

What is the distance to wall in the lattice simulations? I. Teraoka; P. Cfira; Y. Wang, Macromolecules 34, 7121-7126 (2001).

Structures and thermodynamics of nondilute polymer solutions confined between two parallel plates. Y. Wang, I. Teraoka. Macromolecules 33, 3478-3484 (2000).

Crossover from two- to three-dimensional contraction of polymer chains in semidilute solutions confined to a narrow slit. I. Teraoka; Y. Wang; Macromolecules 33, 6901-6903 (2000).

Weak-to-strong penetration transition of macromolecules into a slit in theta solvent, P. Cifra, T. Bleha, Y. Wang, I. Teraka, J. Chem. Phys. 113, 8313-8318 (2000).

Exchange kinetics under spherical geometry. Y. Wang; R. G. Diermeier; R. Rajagopalan. Langmuir 13, 2348 (1997).

Monte Carlo simulations for micellar encapsulation. S. Talsania; Y. Wang; R. Rajagopalan; K. Mohanty. J. Colloid Interface Sci. 190, 92-103 (1997).

Simulation of self-assembly in solution by triblock copolymers with sticky blocks at their ends. M. Nguyen-Misra; S. Misra; Y. Wang; K. Rodrigues; W. L. Mattice. Prog. Colloid Polym. Sci..103, 138-145 (1997).

Computer Simulation of Semidilute Polymer Solutions in Confined Geometry: Pore as a Microscopic Probe. Y. Wang; I. Teraoka. Macromolecules 30, 8473-8477 (1997).

Dynamic properties of homopolymer layers adsorbed on a solid surface. Y. Wang; R. Rajagopalan. J. Chem. Phys. 105, 696-705 (1996)

Exchange of chains between micelles of labeled Polystyrene-block-Polyoxyethylene, as monitored by nonradiative singlet energy transfer. Y. Wang; C. M. Kausch; M. Chun; R. P. Quirk; W. L. Mattice. Macromolecules 28, 904-911 (1995).

Kinetics of detachment of homopolymers from a solid surface. Y. Wang; R. Rajagopalan; W. L. Mattice. Phys. Rev. Lett. 74, 2503-2506 (1995).

The exchange kinetics of macromolecules adsorbed on a solid surface: A theoretical investigation. Y. Wang; R. Rajagopalan; W. L. Mattice. Macromolecules 28, 7058-7063 (1995).

Adsorption of homopolymers on a solid surface: A comparison between Monte Carlo simulation and the Scheutjens-Fleer mean-field lattice theory. Y. Wang; W. L. Mattice. Langmuir 10, 2281-2288 (1994).

Influence of chain stiffness on the micellization of block copolymer in a selective solvent as observed in Monte Carlo simulations. P. Adriani; Y. Wang; W. L. Mattice. J. Chem. Phys. 100, 7718-7721 (1994).

Simulation of the formation of micelles by diblock copolymers under weak segregation. Y. Wang; W. L. Mattice; D. H. Napper. Langmuir 9, 66-70 (1993).

Pairwise interactions in the critical micelle concentrations of diblock copolymers. Y. Wang; W. L. Mattice; D. H. Napper. Colloid-Polymer Interactions, edited by P. Dubin and P. Tong. ACS Symposium Series 532, Chapter 5 (1993).

Simulation of the adsorption of symmetric diblock copolymers at the interface of the two monomeric homopolymers. Y. Wang; W. L. Mattice. J. Chem. Phys. 98, 9881-9887 (1993).

A Monte Carlo study of the microphase separation transition in a diblock copolymer melt. R. Balaji; Y. Wang; M. D. Foster; W. L. Mattice. Comput. Polym. Sci. 3, 15-22 (1993).

Simulation of the adsorption of unsymmetric diblock copolymers at the interface between the two monomeric homopolymers. Y. Wang; Y. Li; W. L. Mattice. J. Chem. Phys. 98, 4068-4075 (1993).

Simulation of the self-assembly of symmetric triblock copolymers in dilute solution. Y. Wang; W. L. Mattice; D. H. Napper. Macromolecules 25, 4073-4077 (1992).