Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model. - Sebastian Diaz-Rodriguez; Samantha M. Bozada; Jeremy R. Phifer; Andrew S. Paluch (J. Comput. Aided Mol. Des., 2016)

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection. - Courtney E. Cox; Jeremy R. Phifer; Larissa Ferreira da Silva; Gabriel Gonçalves Nogueira; Ryan T. Ley; Elizabeth J. O'Loughlin; Ana Karolyne Pereira Barbosa; Brett T. Rygelski; Andrew S. Paluch (J. Comput. Aided Mol. Des., 2017)

Cassandra: An open source Monte Carlo package for molecular simulation. - Jindal K. Shah; Eliseo Marin-Rimoldi; Ryan Gotchy Mullen; Brian P. Keene; Sandip Khan; Andrew S. Paluch; Neeraj Rai; Lucienne L. Romanielo; Thomas W. Rosch; Brian Yoo; Edward J. Maginn (J. Comput. Chem., 2017)

Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. - Jonathan A. Ouimet; Andrew S. Paluch (J. Comput. Aided Mol. Des., 2020)

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol. - Spencer J. Sabatino; Andrew S. Paluch (J. Comput. Aided Mol. Des., 2021)

Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models. - Sergio A. Rodriguez; Jasmine Vy Tran; Spencer J. Sabatino; Andrew S. Paluch (J. Comput. Aided Mol. Des., 2022)