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Cassandra: An open source Monte Carlo package for molecular simulation.
Shah JK, Marin-Rimoldi E, Mullen RG, Keene BP, Khan S, Paluch AS, Rai N, Romanielo LL, Rosch TW, Yoo B, Maginn EJ. Shah JK, et al. Among authors: paluch as. J Comput Chem. 2017 Jul 15;38(19):1727-1739. doi: 10.1002/jcc.24807. Epub 2017 Apr 24. J Comput Chem. 2017. PMID: 28436594
Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.
Cox CE, Phifer JR, Ferreira da Silva L, Gonçalves Nogueira G, Ley RT, O'Loughlin EJ, Pereira Barbosa AK, Rygelski BT, Paluch AS. Cox CE, et al. Among authors: paluch as. J Comput Aided Mol Des. 2017 Feb;31(2):183-199. doi: 10.1007/s10822-016-0001-6. Epub 2017 Jan 28. J Comput Aided Mol Des. 2017. PMID: 28132112
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