Andrew S. Paluch
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View article: Computational Evaluation of Statin Analogs Targeting HMG‐CoA Reductase for Coronary Artery Disease Treatment
Computational Evaluation of Statin Analogs Targeting HMG‐CoA Reductase for Coronary Artery Disease Treatment Open
Cardiovascular diseases remain a leading cause of global mortality. While statins are pivotal in managing risk, most research focuses on their derivatives. This study provides a novel computational evaluation of statin analogs, addressing …
View article: Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation
Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation Open
The solvation free energy is a fundamental property of a solute directly related to solubility, which in turn is critical for processes ranging from pharmaceutical to materials manufacturing. We seek to develop efficient strategies to pred…
View article: Limitations of theory-informed machine learning algorithms for the prediction and exploration of molecular properties: Solvation free energy as a case study
Limitations of theory-informed machine learning algorithms for the prediction and exploration of molecular properties: Solvation free energy as a case study Open
Significant advancements in machine learning have accelerated and improved structure–property predictions for materials discovery. However, data are often scarce due to large parameter spaces consisting of chemistry, structure, synthesis, …
View article: Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation
Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation Open
The solvation free energy is a fundamental property of a solute directly related to solubility, which in turn is critical for processes ranging from pharmaceutical to materials manufacturing. We seek to develop efficient strategies to pred…
View article: Harnessing antimicrobial peptide-functionalized nanoparticles: a perspective on experimental and computational strategies to combat antibiotic resistance
Harnessing antimicrobial peptide-functionalized nanoparticles: a perspective on experimental and computational strategies to combat antibiotic resistance Open
Antimicrobial peptides (AMPs) and nanoparticles (NPs) are at the forefront of novel strategies against antimicrobial resistance (AMR).
View article: In Silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation Free Energy Studies
In Silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation Free Energy Studies Open
Aging is a natural process that is also influenced by some factors like the food someone eats, lifestyle decisions, and impacts on general health. Despite the recognized role of nutrition in modulating the molecular and cellular mechanisms…
View article: In-silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation-Free Energy Studies
In-silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation-Free Energy Studies Open
Aging is a natural process that is also influenced by some factors like food someone eats, lifestyle decisions, and impacts on general health. Despite the recognized role of nutrition in modulating the molecular and cellular mechanisms und…
View article: Progress and future of the computational design of antimicrobial peptides (AMPs): bio-inspired functional molecules
Progress and future of the computational design of antimicrobial peptides (AMPs): bio-inspired functional molecules Open
The effectiveness of antibiotics is greatly enhanced by their ability to target invasive organisms involved in the ancient evolutionary battle between hosts and pathogens.
View article: Molecular modeling of 1-butyl-3-methylimidazolium based ionic liquids for potential applications in the desulfurization of diesel fuel
Molecular modeling of 1-butyl-3-methylimidazolium based ionic liquids for potential applications in the desulfurization of diesel fuel Open
The sulfur compounds in diesel fuel produce harmful environmental pollutants during combustion. Hydrodesulfurization (HDS) is the most common technique to reduce the sulfur content of diesel fuel but cannot effectively remove aromatic sulf…
View article: Revisiting the Clausius/Clapeyron Equation and the Cause of Linearity
Revisiting the Clausius/Clapeyron Equation and the Cause of Linearity Open
In general, for an organic compound a plot of the log vapor pressure versus inverse temperature is linear over a wide temperature range. This however can lead to a point of confusion in an undergraduate thermodynamics course. This linear b…
View article: Revisiting the Clausius/Clapeyron Equation and the Cause of Linearity
Revisiting the Clausius/Clapeyron Equation and the Cause of Linearity Open
In general, for an organic compound a plot of the log vapor pressure versus inverse temperature is linear over a wide temperature range. This however can lead to a point of confusion in an undergraduate thermodynamics course. This linear b…
View article: Correlating Pure Component Properties with MOSCED Solubility Parameters: Enthalpy of Vaporization and Vapor Pressure
Correlating Pure Component Properties with MOSCED Solubility Parameters: Enthalpy of Vaporization and Vapor Pressure Open
Tools to predict vapor–liquid phase equilibria are indispensable for the conceptualization and design of separation processes. Modified separation of cohesive energy density (MOSCED) is a solubility-parameter-based method parameterized to …
View article: Targeting Human Thymidylate Synthase: Ensemble-based Virtual Screening for Drug Repositioning and the Role of Water
Targeting Human Thymidylate Synthase: Ensemble-based Virtual Screening for Drug Repositioning and the Role of Water Open
A drug repositioning computational approach was carried to search inhibitors for human thymidylate synthase. An ensemble-based virtual screening of FDA-approved drugs showed the drugs Imatinib, Lumacaftor and Naldemedine to be likely candi…
View article: 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
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 Open
Methods to predict the equilibrium solubility of nonelectrolyte solids are indispensable for early-stage process development, design, and feasibility studies. Conventional analytic methods typically require reference data to regress parame…
View article: A Molecular Investigation of the Solvent Influence on Inter- and Intra-Molecular Hydrogen Bond Interaction of Linamarin
A Molecular Investigation of the Solvent Influence on Inter- and Intra-Molecular Hydrogen Bond Interaction of Linamarin Open
Linamarin has been reported to have anticancer activities; however, its extraction and isolation using different solvents yield a low amount. Therefore, understanding the physical properties, such as solvents’ solubility, membrane permeabi…
View article: Prediction of Azeotrope Formation in Binary Mixtures with Pure Component Properties and Limiting Activity Coefficients
Prediction of Azeotrope Formation in Binary Mixtures with Pure Component Properties and Limiting Activity Coefficients Open
View article: Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol
Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol Open
Blind predictions of octanol/water partition coefficients at 298 K for 22 drug-like compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients were predicted using solvation free energies computed using molecula…
View article: Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol
Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol Open
Blind predictions of octanol/water partition coefficients at 298 K for 22 drug-like compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients were predicted using solvation free energies computed using molecula…
View article: Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening Open
Herein, molecular modeling techniques were used with the main goal to obtain candidates from a drug database as potential targets to be used against SARS-CoV-2. This novel coronavirus, responsible by the COVID-19 outbreak since the end of …
View article: Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K
Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K Open
The SMx (x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical proper…
View article: Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K
Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K Open
The SM x ( x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical prop…
View article: Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K
Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K Open
The SMx (x= 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermoph…
View article: Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K
Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K Open
The SM x ( x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical prop…
View article: Expanding the Solubility Parameter Method MOSCED to Pyridinium-, Quinolinium-, Pyrrolidinium-, Piperidinium-, Bicyclic-, Morpholinium-, Ammonium-, Phosphonium-, and Sulfonium-Based Ionic Liquids
Expanding the Solubility Parameter Method MOSCED to Pyridinium-, Quinolinium-, Pyrrolidinium-, Piperidinium-, Bicyclic-, Morpholinium-, Ammonium-, Phosphonium-, and Sulfonium-Based Ionic Liquids Open
MOSCED (modified separation of cohesive energy density) is a solubility parameter method that offers an improved treatment of association interactions. Solubility parameter methods are well known for their ability to both make quantitative…
View article: Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening Open
Herein, molecular modeling techniques were used with the main goal to obtain candidates from a drug database as potential targets to be used against SARS-CoV-2. This novel coronavirus, responsible by the COVID-19 outbreak since the end of …
View article: Thermodynamic Assessment of the Suitability of the Limiting Selectivity to Screen Ionic Liquid Entrainers for Homogeneous Extractive Distillation Processes
Thermodynamic Assessment of the Suitability of the Limiting Selectivity to Screen Ionic Liquid Entrainers for Homogeneous Extractive Distillation Processes Open
As a result of their high tuneability and low volatility, room temperature ionic liquids have been proposed as replacement solvents in a wide range of industrial applications. They are particularly well-suited for use as an entrainer (or s…
View article: A molecular study of the wastewater contaminants atenolol and atrazine in 1-<i>n</i>-butyl-3-methylimidazolium based ionic liquids for potential treatment applications
A molecular study of the wastewater contaminants atenolol and atrazine in 1-<i>n</i>-butyl-3-methylimidazolium based ionic liquids for potential treatment applications Open
The use of room temperature ionic liquids (ILs) as novel solvents in a range of industrial separation processes has received tremendous attention and research. Here, we investigate the potential application of ILs to remove the wastewater …
View article: Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations
Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations Open
Methods to predict the equilibrium solubility of non-electrolyte solids are important for the design of novel separation processes. Here we demonstrate how conventional molecular simulation free energy calculations or electronic structure …
View article: Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation Open
We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular…