MxMD References

1.

Xiao, Z.; Riccardi, D.; Velazquez, H. A.; Chin, A. L.; Yates, C. R.; Carrick, J. D.; Smith, J. C.; Baudry, J.; Quarles, L. D. A computationally identified compound antagonizes excess FGF-23 signaling in renal tubules and a mouse model of hypophosphatamia. Science Signalling 2016, 9, 455. DOI: 10.1126/scisignal.aaf5034

2.

Ghanakota, P.; van Vlijmen, H.; Sherman, W.; Beuming, T. Large-scale validation of mixed-solvent simulations to assess hotspots at protein-protein interaction interfaces. J. Chem. Inf. Model 2018, 58, 784–793. DOI: 10.1021/acs.jcim.7b00487

3.

Lexa, K. W.; Goh, G. B.; Carlson, H. A. Parameter choice matters: validating probe parameters for use in mixed-solvent simulations. J. Chem. Inf. Model2014, 54, 2190–2199. DOI: 10.1021/ci400741u

4.

Ghanakota, P.; Carlson, H. A. Moving beyond active-site detection: MixMD applied to allosteric systems J. Phys. Chem. B 2016, 120, 8685–8695. DOI: 10.1021/acs.jpcb.6b03515