1k citations · 1.2k across the 6 of their papers we have counts for
6 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Can molecular dynamics be used to simulate biomolecular recognition?
Malin Luking, David van der Spoel, Johan Elf +1
There are many problems in biochemistry that are difficult to study experimentally. Simulation methods are appealing due to direct availability of atomic coordinates as a function…
On the feasibility of nanocrystal imaging using intense and ultrashort 1.5 Å X-ray pulses
C. Caleman, G. Huldt, F. R. N. C. Maia +6
Structural studies of biological macromolecules are severely limited by radiation damage. Traditional crystallography curbs the effects of damage by spreading damage over many copi…
Femtosecond Diffractive Imaging with a Soft-X-ray Free-Electron Laser
Henry N. Chapman, Anton Barty, Michael J. Bogan +31
Theory predicts that with an ultrashort and extremely bright coherent X-ray pulse, a single diffraction pattern may be recorded from a large macromolecule, a virus, or a cell befor…
Space-time evolution of electron cascades in diamond
Beata Ziaja, Abraham Szoeke, David van der Spoel +1
Here we describe model calculations to follow the spatio-temporal evolution of secondary electron cascades in diamond. The band structure of the insulator has been explicitly incor…
Auger-electron cascades in diamond and amorphous carbon
Beata Ziaja, David van der Spoel, Abraham Szoeke +1
We have analyzed the cascade of secondary electrons in diamond and amorphous carbon generated by the thermalisation of a single Auger electron. The elastic electron mean free path…