Thank you for using Schrödinger software in your research. When preparing a manuscript, please use the citations below to cite each program.

Desmond

Desmond Molecular Dynamics System, version 3.0, D. E. Shaw Research, New York, NY, 2011. Maestro-Desmond Interoperability Tools, version 3.0, Schrödinger, New York, NY, 2011.

Kevin J. Bowers, Edmond Chow, Huafeng Xu, Ron O. Dror, Michael P. Eastwood, Brent A. Gregersen, John L. Klepeis, Istvan Kolossvary, Mark A. Moraes, Federico D. Sacerdoti, John K. Salmon, Yibing Shan, and David E. Shaw, “Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters,” Proceedings of the ACM/IEEE Conference on Supercomputing (SC06), Tampa, Florida, November 11-17, 2006.

Shivakumar, D.; Williams, J.; Wu, Y.; Damm, W.; Shelley, J.; Sherman, W., "Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation andt he OPLS Force Field," J. Chem. Theory. Comput., 201, 6(5), 1509-1519.

Guo, Z.; Mohanty, U. Noehre, J.; Sawyer, T.K.; Sherman, W.; Krilov, G., "Probing the α-Helical Structural Stability of Stapled p53 Peptides: Molecular Dynamics Simulations and Analysis," Chem. Biol. Drug Des., 2010, 75 (4), 348-359.