Andrew S. Paluch

发表

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, 2016, Journal of Computer-Aided Molecular Design.

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

Jeremy R. Phifer, Andrew S. Paluch, Courtney E. Cox, 2017, Journal of Computer-Aided Molecular Design.

Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models

Andrew S. Paluch, Jonathan A. Ouimet, J. A. Ouimet, 2020, Journal of Computer-Aided Molecular Design.

Cassandra: An open source Monte Carlo package for molecular simulation

Andrew S. Paluch, Neeraj Rai, Edward J. Maginn, 2017, J. Comput. Chem..

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

Andrew S. Paluch, Spencer J. Sabatino, 2021, Journal of Computer-Aided Molecular Design.

A method for computing the solubility limit of solids: application to sodium chloride in water and alcohols.

Andrew S. Paluch, Edward J Maginn, E. Maginn, 2010, The Journal of chemical physics.

Thermodynamic Assessment of the Suitability of the Limiting Selectivity to Screen Ionic Liquid Entrainers for Homogeneous Extractive Distillation Processes

Andrew S. Paluch, Pratik Dhakal, Pratik Dhakal, 2018, ChemEngineering.

Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation.

David L Mobley, Andrew S. Paluch, Edward J Maginn, 2011, Journal of chemical theory and computation.

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 molecular simulation.

Andrew S. Paluch, E. Maginn, J. Shah, 2012, The Journal of chemical physics.

Predicting the Solubility of the Sparingly Soluble Solids 1,2,4,5-Tetramethylbenzene, Phenanthrene, and Fluorene in Various Organic Solvents by Molecular Simulation

Andrew S. Paluch, Edward J. Maginn, E. Maginn, 2011 .

Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation.

Andrew S. Paluch, Edward J Maginn, E. Maginn, 2011, Journal of chemical theory and computation.

Using limiting activity coefficients to efficiently evaluate the ability of fixed-charge force fields to model miscible water plus cosolvent mixtures

Andrew S. Paluch, Garrett E. Long, Pratik Dhakal, 2018, Molecular Simulation.

Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations

Samantha M. Bozada, Jeremy R. Phifer, Andrew S. Paluch, 2017 .

Understanding the large solubility of lidocaine in 1-n-butyl-3-methylimidazolium based ionic liquids using molecular simulation.

Andrew S. Paluch, Ryan T. Ley, 2016, The Journal of chemical physics.

Developing a Predictive Form of MOSCED for Nonelectrolyte Solids Using Molecular Simulation: Application to Acetanilide, Acetaminophen, and Phenacetin

Andrew S. Paluch, Ryan T. Ley, B. Redeker, 2016 .

Calculating the Fugacity of Pure, Low Volatile Liquids via Molecular Simulation with Application to Acetanilide, Acetaminophen, and Phenacetin

Andrew S. Paluch, Ryan T. Ley, G. Fuerst, 2015 .

Comparing the Use of Gibbs Ensemble and Grand-Canonical Transition-Matrix Monte Carlo Methods to Determine Phase Equilibria

Andrew S. Paluch, V. K. Shen, J. Errington, 2008 .

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

Andrew S. Paluch, Spencer J. Sabatino, 2021, Journal of Computer-Aided Molecular Design.

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

Andrew S. Paluch, Spencer J. Sabatino, Sydnee N. Roese, 2020, Processes.

Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water.

Andrew S. Paluch, J. Chilongola, M. Chacha, 2022, Journal of molecular graphics & modelling.

Prediction of Azeotrope Formation in Binary Mixtures with Pure Component Properties and Limiting Activity Coefficients

Andrew S. Paluch, Ai-Hong Li, Zhi-yong Liu, 2022, SSRN Electronic Journal.

Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models

Andrew S. Paluch, Spencer J. Sabatino, S. Rodríguez, 2022, Journal of Computer-Aided Molecular Design.

Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study.

Andrew S. Paluch, Javad Noroozi, 2017, The journal of physical chemistry. B.

Predicting Limiting Activity Coefficients and Phase Behavior from Molecular Structure: Expanding MOSCED to Alkanediols Using Group Contribution Methods and Electronic Structure Calculations

Andrew S. Paluch, Pratik Dhakal, Sydnee N. Roese, 2018 .

A molecular study of the wastewater contaminants atenolol and atrazine in 1-n-butyl-3-methylimidazolium based ionic liquids for potential treatment applications

Andrew S. Paluch, C. E. Cox, M. Caudle, 2017 .

Expanding the Solubility Parameter Method MOSCED to Pyridinium-, Quinolinium-, Pyrrolidinium-, Piperidinium-, Bicyclic-, Morpholinium-, Ammonium-, Phosphonium-, and Sulfonium-Based Ionic Liquids

Andrew S. Paluch, Pratik Dhakal, Anthony R. Weise, 2020, ACS omega.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.

Andrew S. Paluch, D. Mobley, Sreeja Parameswaran, 2015, The Journal of chemical physics.

Thermodynamic and Structural Description of Relative Solubility of the Flavonoid Rutin by DFT Calculations and Molecular Dynamics Simulations

Andrew S. Paluch, Luciano T. Costa, W. B. Almeida, 2021 .

GC-MOSCED: A group contribution method for predicting MOSCED parameters with application to limiting activity coefficients in water and octanol/water partition coefficients

Andrew S. Paluch, Pratik Dhakal, Sydnee N. Roese, 2017, Fluid Phase Equilibria.

Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening

Andrew S. Paluch, Luciano T. Costa, G. Rocha, 2020, Journal of biomolecular structure & dynamics.

A Simple Method to Predict and Interpret the Formation of Azeotropes in Binary Systems Using Conventional Solvation Free Energy Calculations

Andrew S. Paluch, Sydnee N. Roese, Justin D. Heintz, 2019, Industrial & Engineering Chemistry Research.

Using MD Simulations To Calculate How Solvents Modulate Solubility.

David L Mobley, Andrew S. Paluch, Shuai Liu, 2016, Journal of chemical theory and computation.

MOSCED parameters for 1-n-alkyl-3-methylimidazolium-based ionic liquids: Application to limiting activity coefficients and intuitive entrainer selection for extractive distillation processes

Andrew S. Paluch, Pratik Dhakal, Sydnee N. Roese, 2019, Journal of Molecular Liquids.

Efficient Estimation of the Equilibrium Solution-Phase Fugacity of Soluble Nonelectrolyte Solids in Binary Solvents by Molecular Simulation

Andrew S. Paluch, E. Maginn, 2013 .

A molecular understanding of the phase-behavior of thiophene in the ionic liquid [C4mim]+[BF4]− for extraction from petroleum streams

Andrew S. Paluch, Luciano T. Costa, O. V. Oliveira, 2016 .

Predicting the Solubility of Nonelectrolyte Solids Using a Combination of Molecular Simulation with the Solubility Parameter Method MOSCED: Application to the Wastewater Contaminants Monuron, Diuron, Atrazine and Atenolol

Jeremy R. Phifer, Andrew S. Paluch, Ryan T. Ley, 2022, Processes.

Computing MOSCED parameters of nonelectrolyte solids with electronic structure methods in SMD and SM8 continuum solvents

Jeremy R. Phifer, Andrew S. Paluch, Kayla L. Young, 2017 .

Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study

Andrew S. Paluch, Osmair Vital de Oliveira, R. Marques da Costa, 2022, Journal of biomolecular structure & dynamics.

Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation.

Andrew S. Paluch, Tuanan C. Lourenço, Luciano T. Costa, 2016, The journal of physical chemistry. B.

Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach

Andrew S. Paluch, E. Maginn, 2013 .

Ensemble-based virtual screening of African natural products to target human thymidylate synthase.

Andrew S. Paluch, J. Chilongola, M. Chacha, 2023, Journal of Molecular Graphics and Modelling.

Correlating Pure Component Properties with MOSCED Solubility Parameters: Enthalpy of Vaporization and Vapor Pressure

Andrew S. Paluch, Pratik Dhakal, Sydnee N. Roese, 2023, ChemEngineering.

Application of MOSCED To Predict Limiting Activity Coefficients, Hydration Free Energies, Henry’s Constants, Octanol/Water Partition Coefficients, and Isobaric Azeotropic Vapor–Liquid Equilibrium

Andrew S. Paluch, Pratik Dhakal, Sydnee N. Roese, 2018 .

Erratum: “A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols” [J. Chem. Phys. 133, 124504 (2010)]

Andrew S. Paluch, E. Maginn, J. Shah, 2012 .

Molecular Modeling of 1-Butyl-3-Methylimidazolium Based Ionic Liquids for Potential Applications in the Desulfurization of Diesel Fuel

Andrew S. Paluch, Miranda R. Caudle, Jason E. Thompson, 2023, Journal of Ionic Liquids.

Investigation of the structure, stability, and relative solubility of psilocybin in water and pure organic solvents: A molecular simulation study

Andrew S. Paluch, Geradius Deogratias, S. Mlowe, 2023, Journal of Molecular Liquids.