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Journal Articles
- 2022
[j6]Sergio A. Rodriguez, Jasmine Vy Tran, Spencer J. Sabatino
, Andrew S. Paluch:
Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models. J. Comput. Aided Mol. Des. 36(9): 687-705 (2022)- 2021
- [j5]Spencer J. Sabatino, Andrew S. Paluch:
Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol. J. Comput. Aided Mol. Des. 35(10): 1009-1024 (2021) - 2020
- [j4]Jonathan A. Ouimet, Andrew S. Paluch:
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. J. Comput. Aided Mol. Des. 34(5): 575-588 (2020) - 2017
- [j3]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:
Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection. J. Comput. Aided Mol. Des. 31(2): 183-199 (2017) - [j2]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:
Cassandra: An open source Monte Carlo package for molecular simulation. J. Comput. Chem. 38(19): 1727-1739 (2017) - 2016
- [j1]Sebastian Diaz-Rodriguez, Samantha M. Bozada, Jeremy R. Phifer, Andrew S. Paluch:
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model. J. Comput. Aided Mol. Des. 30(11): 1007-1017 (2016)
Coauthor Index
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