Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives
J Baschnagel, K Binder, P Doruker, AA Gusev… - Viscoelasticity, atomistic …, 2000 - Springer
Recent developments that increase the time and distance scales accessible in the
simulations of specific polymers are reviewed. Several different techniques are similar in that …
simulations of specific polymers are reviewed. Several different techniques are similar in that …
Data-driven design of polymer-based biomaterials: high-throughput simulation, experimentation, and machine learning
Polymers, with the capacity to tunably alter properties and response based on manipulation
of their chemical characteristics, are attractive components in biomaterials. Nevertheless …
of their chemical characteristics, are attractive components in biomaterials. Nevertheless …
Polymer scaling laws of unfolded and intrinsically disordered proteins quantified with single-molecule spectroscopy
The dimensions of unfolded and intrinsically disordered proteins are highly dependent on
their amino acid composition and solution conditions, especially salt and denaturant …
their amino acid composition and solution conditions, especially salt and denaturant …
Detailed molecular structure of a vinyl polymer glass
A method is developed for the detailed atomistic modeling of well-relaxed amorphous glassy
polymers. Atactic polypropylene at-40 C is used as an example. The model system is a cube …
polymers. Atactic polypropylene at-40 C is used as an example. The model system is a cube …
Decoupling of size and shape fluctuations in heteropolymeric sequences reconciles discrepancies in SAXS vs. FRET measurements
Unfolded states of proteins and native states of intrinsically disordered proteins (IDPs)
populate heterogeneous conformational ensembles in solution. The average sizes of these …
populate heterogeneous conformational ensembles in solution. The average sizes of these …
Simulation of asphaltene aggregation through molecular dynamics: Insights and limitations
We report classical atomistic molecular dynamics simulations of four structurally diverse
model asphaltenes, a model resin, and their respective mixtures in toluene or heptane under …
model asphaltenes, a model resin, and their respective mixtures in toluene or heptane under …
Restructuring the crystalline cellulose hydrogen bond network enhances its depolymerization rate
Conversion of lignocellulose to biofuels is partly inefficient due to the deleterious impact of
cellulose crystallinity on enzymatic saccharification. We demonstrate how the synergistic …
cellulose crystallinity on enzymatic saccharification. We demonstrate how the synergistic …
[LIBRO][B] Engineering applications of noncommutative harmonic analysis: with emphasis on rotation and motion groups
GS Chirikjian, AB Kyatkin - 2000 - taylorfrancis.com
The classical Fourier transform is one of the most widely used mathematical tools in
engineering. However, few engineers know that extensions of harmonic analysis to …
engineering. However, few engineers know that extensions of harmonic analysis to …
Determining the Gaussian curvature modulus of lipid membranes in simulations
The Gaussian curvature modulus κ¯ of lipid bilayers likely contributes more than 100
kcal/mol to every cellular fission or fusion event. This huge impact on membrane remodeling …
kcal/mol to every cellular fission or fusion event. This huge impact on membrane remodeling …
A colloidal viewpoint on the sausage catastrophe and the finite sphere packing problem
It is commonly believed that the most efficient way to pack a finite number of equal-sized
spheres is by arranging them tightly in a cluster. However, mathematicians have conjectured …
spheres is by arranging them tightly in a cluster. However, mathematicians have conjectured …