Concepedia

What is the role of planarity and torsional freedom for aggregation in a π-conjugated donor–acceptor model oligomer?

Stefan Wedler, Axel Bourdick, Stavros Athanasopoulos, Stephan Gekle, Fabian Panzer, Caitlin McDowell, Thuc‐Quyen Nguyen, Guillermo C. Bazan, Anna Köhler

Journal of Materials Chemistry C · 2020 · 15 citations · 71 references

DOI

Concepts

Abstract

We compare the aggregation properties of two model compounds, differing in their stiffness, in solution by a combined spectroscopic and computational approach.

References

71

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

, , +11

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

, , +17

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Sander Pronk, Szilárd Páll, Roland Schulz et al. · Bioinformatics · 2013 · 7.6K citations · Full text

, , +17

Escaping free-energy minima

Alessandro Laio, Michele Parrinello · Proceedings of the National Academy of Sciences · 2002 · 5.7K citations · Full text

, , +17