Andrew S. Paluch
Andrew S. Paluch
Department of Chemical, Paper, and Biomedical Engineering, Miami University
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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
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), 124504, 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
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, 1-10, 2020
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
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), 01B621_1, 2015
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
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
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
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
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
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
A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide …
AS Paluch, CA Vitter, JK Shah, EJ Maginn
The Journal of chemical physics 137 (18), 184504, 2012
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
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
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
Computing MOSCED parameters of nonelectrolyte solids with electronic structure methods in SMD and SM8 continuum solvents
JR Phifer, KJ Solomon, KL Young, AS Paluch
AIChE Journal 63 (2), 781-791, 2017
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
Application of MOSCED To Predict Limiting Activity Coefficients, Hydration Free Energies, Henry’s Constants, Octanol/Water Partition Coefficients, and Isobaric Azeotropic Vapor …
P Dhakal, SN Roese, EM Stalcup, AS Paluch
Journal of Chemical & Engineering Data 63 (2), 352-364, 2018
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
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