| Cassandra: An open source Monte Carlo package for molecular simulation JK Shah, E Marin‐Rimoldi, RG Mullen, BP Keene, S Khan, AS Paluch, ... Journal of computational chemistry 38 (19), 1727-1739, 2017 | 202 | 2017 |
| Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening OV De Oliveira, GB Rocha, AS Paluch, LT Costa Journal of Biomolecular Structure and Dynamics 39 (11), 3924-3933, 2021 | 153 | 2021 |
| A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols AS Paluch, S Jayaraman, JK Shah, EJ Maginn The Journal of chemical physics 133 (12), 2010 | 89* | 2010 |
| Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria AS Paluch, VK Shen, JR Errington Industrial & engineering chemistry research 47 (13), 4533-4541, 2008 | 74 | 2008 |
| Using MD simulations to calculate how solvents modulate solubility S Liu, S Cao, K Hoang, KL Young, AS Paluch, DL Mobley Journal of Chemical Theory and Computation 12 (4), 1930-1941, 2016 | 58 | 2016 |
| Small molecule solvation free energy: Enhanced conformational sampling using expanded ensemble molecular dynamics simulation AS Paluch, DL Mobley, EJ Maginn Journal of Chemical Theory and Computation 7 (9), 2910-2918, 2011 | 55 | 2011 |
| Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation AS Paluch, S Parameswaran, S Liu, A Kolavennu, DL Mobley The Journal of chemical physics 142 (4), 2015 | 49 | 2015 |
| Predicting the solubility of solid phenanthrene: a combined molecular simulation and group contribution approach AS Paluch, EJ Maginn AIChE Journal 59 (7), 2647-2661, 2013 | 43 | 2013 |
| Efficient solvation free energy calculations of amino acid analogs by expanded ensemble molecular simulation AS Paluch, JK Shah, EJ Maginn Journal of Chemical Theory and Computation 7 (5), 1394-1403, 2011 | 37 | 2011 |
| Developing a predictive form of MOSCED for nonelectrolyte solids using molecular simulation: application to acetanilide, acetaminophen, and phenacetin RT Ley, GB Fuerst, BN Redeker, AS Paluch Industrial & Engineering Chemistry Research 55 (18), 5415-5430, 2016 | 30 | 2016 |
| A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ionic liquids by … AS Paluch, CA Vitter, JK Shah, EJ Maginn The Journal of chemical physics 137 (18), 2012 | 27 | 2012 |
| Expanding the solubility parameter method MOSCED to pyridinium-, quinolinium-, pyrrolidinium-, piperidinium-, bicyclic-, morpholinium-, ammonium-, phosphonium-, and sulfonium … P Dhakal, AR Weise, MC Fritsch, CM O’Dell, AS Paluch ACS omega 5 (8), 3863-3877, 2020 | 26 | 2020 |
| A molecular understanding of the phase-behavior of thiophene in the ionic liquid [C4mim]+[BF4]− for extraction from petroleum streams OV Oliveira, AS Paluch, LT Costa Fuel 175, 225-231, 2016 | 26 | 2016 |
| Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model S Diaz-Rodriguez, SM Bozada, JR Phifer, AS Paluch Journal of computer-aided molecular design 30 (11), 1007-1017, 2016 | 25 | 2016 |
| Calculating the fugacity of pure, low volatile liquids via molecular simulation with application to acetanilide, acetaminophen, and phenacetin GB Fuerst, RT Ley, AS Paluch Industrial & Engineering Chemistry Research 54 (36), 9027-9037, 2015 | 25 | 2015 |
| Microscopic structure and solubility predictions of multifunctional solids in supercritical carbon dioxide: a molecular simulation study J Noroozi, AS Paluch The Journal of Physical Chemistry B 121 (7), 1660-1674, 2017 | 24 | 2017 |
| Predicting the solubility of the sparingly soluble solids 1, 2, 4, 5-tetramethylbenzene, phenanthrene, and fluorene in various organic solvents by molecular simulation AS Paluch, DD Cryan III, EJ Maginn Journal of Chemical & Engineering Data 56 (4), 1587-1595, 2011 | 24 | 2011 |
| Progress and future of the computational design of antimicrobial peptides (AMPs): bio-inspired functional molecules M Nedyalkova, AS Paluch, DP Vecini, M Lattuada Digital Discovery 3 (1), 9-22, 2024 | 22 | 2024 |
| Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic … JR Phifer, CE Cox, LF da Silva, GG Nogueira, AKP Barbosa, RT Ley, ... Molecular Physics 115 (9-12), 1286-1300, 2017 | 22 | 2017 |
| Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation AS Paluch, TC Lourenço, F Han, LT Costa The Journal of Physical Chemistry B 120 (13), 3360-3369, 2016 | 22 | 2016 |
Edward MaginnChemical Engineering, University of Notre DameVerified email at nd.edu
