Search academic resources

We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies...

"Molecular dynamics simulations of lipid bilayers in aqueous systems reveal how an applied electric field stabilizes the reorganization of the water–membrane interface into water-filled, membrane-spanning, conductive p...

All-dielectric metasurfaces supporting photonic bound states in the continuum (BICs) are an exciting toolkit for achieving resonances with ultranarrow linewidths. However, the transition from theory to experimental reali...

MOTIVATION: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation...

Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS whi...

Abstract The Weighted Histogram Analysis Method (WHAM), an extension of Ferrenberg and Swendsen's Multiple Histogram Technique, has been applied for the first time on complex biomolecular Hamiltonians. The method is pres...

Subjects / keywords: mathematical biophysics, computational biophysics, mathematical molecular bioscience, biomolecular simulations, biomolecular data deep leaning, rational drug discovery; Technology: Chemical technology: Biotechnology; Sci...