Bibliography

Dataset & Simulation References

[AdaptiveStrategy]

Doerr, S. and De Fabritiis, G. On-the-fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations . Journal of Chemical Theory and Computation, 10(5). 2064-2069. (2014).

[ACEMD]

Harvey, M.J. et al. ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale . Journal of Chemical Theory and Computation, 5(6). 1632-1639. (2009).

[TIP3P]

Jorgensen, W.L. et al. Comparison of simple potential functions for simulating water . J. Chem. Phys. 926(79). (1983).

[CHARM22Star]

Piana, S., et al. Biophys J. 100. 47-49. (2001).

[AMBER_ff_99SB_ILDN]

Hornak, V. et al. Comparison of multiple Amber force fields and development of improved protein backbone parameters . Proteins: Structure, Function, and Bioinformatics, 65(3), 712–725. (2006).