Browsing Skolnick Research Group Publications by Issue Date
Now showing items 1-20 of 74
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Kinetics of conformational transitions in chain molecules
(Georgia Institute of TechnologyAmerican Institute of Physics, 1980-05-15)A theory is developed for the rate of conformational transitions (transgauche) of bonds in chain molecules, such as alkanes and polymers. This is a multidimensional extension of Kramers' reaction rate theory. Central to ... -
The kinetics of conformational transitions: Effect of variation of bond angle bending and bond stretching force constants
(Georgia Institute of TechnologyAmerican Institute of Physics, 1981-11-01)Conformational transitions in chain molecules have been shown to proceed via a reaction coordinate which is a localized mode involving rotations about bonds, and also bond angle bending and bond stretching. By investigating ... -
Mechanism and rates of conformational transitions in heterogeneous polymers
(Georgia Institute of TechnologyAmerican Institute of Physics, 1982-12-01)A general expression is presented for the rate of a trans to gauche conformational transition of a bond in a polymer backbone. The polymer is composed of nonidentical atoms, i.e., centers of differing friction constants ... -
Effects of topological solitons on autocorrelation functions for chains of coupled torsional oscillators
(Georgia Institute of TechnologyAmerican Institute of Physics, 1983-06-01)Brownian dynamics computer simulations were performed on chains of coupled torsional oscillators. The purpose was to observe the changes in autocorrelation functions, related to typical experimental measurements, caused ... -
Monte Carlo dynamics of diamond-lattice multichain systems
(Georgia Institute of TechnologyAmerican Institute of Physics, 1986-01-30)We present preliminary results of Monte Carlo studies on the dynamics of multichain diamond-lattice systems at considerably greater densities than those done previously. Chain dynamics were simulated by a random sequence ... -
On the short time dynamics of dense polymeric systems and the origin of the glass transition: A model system
(Georgia Institute of TechnologyAmerican Institute of Physics, 1986-02-01)In order to model the short time (and distance) scale motions for dense polymeric systems, we have performed dynamic Monte Carlo simulations of chains on a diamond lattice at considerably greater densities than those done ... -
The collapse transition of semiflexible polymers. A Monte Carlo simulation of a model system
(Georgia Institute of TechnologyAmerican Institute of Physics, 1986-09-15)Monte Carlo simulations have been performed on a diamond lattice model of semiflexible polymers for a range of flexibilities and a range of chain lengths from 50 to 800 segments. The model includes both repulsive (excluded ... -
Possible role of helix-coil transitions in the microscopic mechanism of muscle contraction
(Georgia Institute of TechnologyBiophysical Society, 1987-02)Local helix-coil transitions in the coiled coil portion of myosin have long been implicated as a possible origin of tension generation in muscle. From a statistical mechanical theory of conformational transitions in coiled ... -
Does reptation describe the dynamics of entangled, finite length polymer systems? A model simulation
(Georgia Institute of TechnologyAmerican Institute of Physics, 1987-02-01)In order to examine the validity of the reptation model of motion in a dense collection of polymers, dynamic Monte Carlo (MC) simulations of polymer chains composed of n beads confined to a diamond lattice were undertaken ... -
Monte Carlo studies on the long time dynamic properties of dense cubic lattice multichain systems. II. Probe polymer in a matrix of different degrees of polymerization
(Georgia Institute of TechnologyAmerican Institute of Physics, 1987-06-15)The dynamics of a probe chain consisting of n[subscript P]=100 segments in a matrix of chains of length of n[subscript M]=50 up to nM=800 at a total volume fraction of polymer φ =0.5 have been simulated by means of cubic ... -
Monte Carlo studies on the long time dynamic properties of dense cubic lattice multichain systems. I. The homopolymeric melt
(Georgia Institute of TechnologyAmerican Institute of Physics, 1987-06-15)Dynamic Monte Carlo simulations of long chains confined to a cubic lattice system at a polymer volume fraction of φ =0.5 were employed to investigate the dynamics of polymer melts. It is shown that in the range of chain ... -
Phenomenological theory of the dynamics of polymer melts. II. Viscoelastic properties
(Georgia Institute of TechnologyAmerican Institute of Physics, 1988-01-15)A phenomenological theory of the nonmechanical and viscoelastic properties of polymer melts is developed. Consistent with computer simulation results [A. Kolinski, J. Skolnick, and R. Yaris, J. Chem. Phys. 86, 1567, 7164, ... -
Phenomenological theory of the dynamics of polymer melts. I. Analytic treatment of self-diffusion
(Georgia Institute of TechnologyAmerican Institute of Physics, 1988-01-15)In the context of dynamic Monte Carlo (MC) simulations on dense collections of polymer chains confined to a cubic lattice, the nature of the dynamic entanglements giving rise to the degree of polymerization n, dependence ... -
Monte Carlo dynamics of a dense system of chain molecules constrained to lie near an interface. A simplified membrane model
(Georgia Institute of TechnologyAmerican Institute of Physics, 1990-09-15)The static and dynamic properties of a dense system of flexible lattice chain molecules, one of whose ends is constrained to lie near an impenetrable interface, have been studied by means of the dynamic Monte Carlo method. ... -
Static and dynamic properties of a new lattice model of polypeptide chains
(Georgia Institute of TechnologyAmerican Institute of Physics, 1991-03-01)The equilibrium and dynamic properties of a new lattice model of proteins are explored in the athermal limit. In this model, consecutive -carbons of the model polypeptide are connected by vectors of the type (±2,±1,0). In ... -
Monte Carlo dynamics study of motions in cis-unsaturated hydrocarbon chains
(Georgia Institute of TechnologyAmerican Institute of Physics, 1991-09-01)A Monte Carlo dynamics study of the motions of hydrocarbon chains containing cis double bonds is presented. The simulations utilize the high-coordination {2 1 0} lattice for the simultaneous representation of the tetrahedrally ... -
Effect of double bonds on the dynamics of hydrocarbon chains
(Georgia Institute of TechnologyAmerican Institute of Physics, 1992-07-15)Brownian dynamics simulations of isolated 18-carbon chains have been performed, both for saturated and unsaturated hydrocarbons. The effect of one or several (nonconjugated) double bonds on the properties of the chains ... -
Discretized model of proteins. I. Monte Carlo study of cooperativity in homopolypeptides
(Georgia Institute of TechnologyAmerican Institute of Physics, 1992-12-15)A discretized model of globular proteins is employed in a Monte Carlo study of the helix-coil transition of polyalanine and the collapse transition of polyvaline. The present lattice realization permits real protein crystal ... -
A lattice dynamics study of a Langmuir monolayer of monounsaturated fatty acids
(Georgia Institute of TechnologyAmerican Institute of Physics, 1993-05-01)A Monte Carlo dynamics (MCD) scheme has been applied in a study of the effects of unsaturated double bonds on the internal conformational dynamics and orientational order of hydrocarbon chains arranged in a monolayer on ... -
A general method for the prediction of the three dimensional structure and folding pathway of globular proteins: Application to designed helical proteins
(Georgia Institute of TechnologyAmerican Institute of Physics, 1993-05-01)Starting from amino acid sequence alone, a general approach for simulating folding into the molten globule or rigid, native state depending on sequence is described. In particular, the 3D folds of two simple designed ...