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Women in Leadership XIX Participant

Women in Leadership XIX Participant

Bernandie Jean will be participating in the CORO Pittsburgh Women in Leadership XIX cohort for this year. This year-long program is focused on providing women with the opportunity to refine their personal and professional leadership competencies, learn about the Southwestern Pennsylvania community, and connect with other women from diverse backgrounds. Good luck to Bernandie as […]

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Article Publication

Article Publication

Job well done to Bernandie Jean, a co-author on a paper published in the Journal of Pharmacology and Experimental Therapeutics. The article, titled ‘2-Substituted 3β-Aryltropane Cocaine Analogs Produce Atypical DAT Inhibitor Effects Without Inducing Inward-Facing DAT Conformations’, can be read here.

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Senior Undergraduate Brian Adams Recognized for his Work

Senior Undergraduate Brian Adams Recognized for his Work

Brian’s research in the lab has revolved around bringing applications of video gaming to the scientific community. Brian has been using the Oculus Rift virtual reality technology to develop an educational tool to help provide a better understanding of how the basic components of chemistry work, essentially creating a 3D world to interact with proteins […]

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Review Article Publication

Review Article Publication

Job well done to Mike Wasko and Kendy Pellegrene for publishing their first paper. Their review, titled, A role for fragment-based drug design in developing novel lead compounds for central nervous system targets was published in Neuropharmacology in September of 2015. Read the article

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Welcome to Our New Students

Welcome to Our New Students

Welcome to Amanda Dumi and Shiv Upadhyay, who joined the lab in September 2015 as first-year graduate students. We wish them luck in their graduate careers!

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Departmental S-STEM Fellow

Departmental S-STEM Fellow

Matthew Srnec will be serving his third year as the graduate student S-STEM fellow in the Department of Chemistry and Biochemistry. This program focuses on mentoring and motivating academically talented, but financially disadvantaged undergraduate students, aiding them to achieve their optimal academic performance and preparing them for future careers in the sciences.

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Fellow of the Royal Society of Chemistry (FRSC)

Fellow of the Royal Society of Chemistry (FRSC)

Dr. Madura received great honor being named a Fellow of the Royal Society of Chemistry. Fellow status acknowledges outstanding contribution to or advancement of the chemical sciences. The Fellow status is given to those who have demonstrated a high level of accomplishment as a professional chemist. Congratulations to Dr. Madura!

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Computational Study of the Serotonin Transporter (SERT) and other Central Nervous System (CNS) Targets

Computational Study of the Serotonin Transporter (SERT) and other Central Nervous System (CNS) Targets

An area of interest in the lab is CNS disorders such as depression. One of the primary targets of treating depression is the serotonin transporter, which is responsible for the reuptake of serotonin into the cell from the synaptic cleft. There are no known crystal structures for this protein at this moment. The lab’s focus […]

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Computational Drug Design

Computational Drug Design

Fragment based drug design has become a cost and time efficient means to screen for lead compounds in drug discovery. By computationally simulating binding, affinities of ligands to the receptor can be calculated and used as a springboard to further develop novel, high affinity compounds. Our group utilizes the published Dopamine D3 receptor crystal structure […]

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2015 Phi Lambda Upsilon (PLU) Symposium Poster Award Winner

2015 Phi Lambda Upsilon (PLU) Symposium Poster Award Winner

Emily Benner was this year’s recipient of the Duquesne University PLU Graduate Student Symposium award for Outstanding Computational Chemistry Poster. Every year, an award is given to the most outstanding poster in each of the different disciplines of chemistry. Emily has won this award for the second year in a row (2014, 2015).

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Congratulations to Andrew Glaid and Marco Acevedo – Class of 2015

Congratulations to Andrew Glaid and Marco Acevedo – Class of 2015

Andrew graduated magna cum laude with a B.S. in chemistry and a double minor in mathematics and history. He will be joining the chemistry graduate program at the University of Pennsylvania this fall. Marco graduated with a B.S. in biochemistry and a minor in mathematics, and he will be continuing his education here at Duquesne […]

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CdS Project

CdS Project

Description: This project centers on the structure and electronic properties of encapsulated cadmium sulfide nanoparticles. Our interest is to understand the fundamental principles that lead to stable, functionalized quantum dots. The challenge of creating functionalized, robust quantum confined group II-VI semiconductor nanoclusters (NC’s) involves the ability to realize size-controlled and size-stable nanocrystallites. The objective is […]

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Oligosaccharide – Protein Interactions

Oligosaccharide – Protein Interactions

Description: A multi-disciplinary research project that is exploring sugar – protein interactions and is developing fundamental scientific discoveries and advances leading to a new understanding of biochemistry. This project is a collaborative project between a biochemistry group at the University of South Alabama and here. The computational component being undertaken at Duquesne along with some basic physical […]

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CO2 Sequestration in Brines and Coal

CO2 Sequestration in Brines and Coal

Description: The combustion of fossil fuels releases large amounts of carbon dioxide into the atmosphere, which is known to cause global warming. One idea to get rid of the excess CO2 is to use brine aquifers to sequester the gas by using mineral trapping in brine aquifers, where the CO2 is introduced into solution, converted […]

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Metals in Biology

Metals in Biology

Description: Recent studies have shown that cells use proteins called “metallochaperones” to perform the routing of metal ions to protect the cell and to ensure delivery to nascent enzymes. However, the mechanism of binding and relese of metals by these metallochaperones is not well understood. The largest protein of the copper chaperone family has a […]

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Nitrile Anion Structure and Reactivity

Nitrile Anion Structure and Reactivity

Description: The nitrile functional group is a small, under-utilized unit in organic synthesis. However, it has been demonstrated that this functional group can be used in the synthesis of complex organic compounds. In particular the stereochemistry of cis/trans decalin systems. Fundamental insight on how nitrile anions operate is not fully realized. Computational methods are being applied to study these […]

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Proteins at Ice/Water Interfaces

Proteins at Ice/Water Interfaces

Description: Antifreeze Proteins (AFPs) found in fish, plants and insects help the organisms to survive cold temperatures. Various applications of such molecules are in agricultural (grain preservation and transgenic plants), medicine (organ preservation and cryosurgery), aerospace (wing de-icers) and other industries. Goals: The goal of this project is to apply various computational techniques such as MM, […]

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Proteins and Inorganic Crystals at Lipid/Water Interfaces

Proteins and Inorganic Crystals at Lipid/Water Interfaces

Description: This project investigates a) the mechanism of inflammatory diseases such as arthritis and pseudogout and b) the mechanism of protection of lipid membrane by antifreeze proteins. Our interest is to understand the mechanism of interaction of different molecules with lipid membranes. Goals: The goals of this project are to apply computational techniques to determine the […]

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Melatonin Receptors

Melatonin Receptors

Description: This project involves creating structures of G-Protein Coupled Receptors (GPCRs) through a technique called “comparative modeling.” The GPCRs of interest are the melatonin receptors (MT1 and MT2), which belong to the rhodopsin family. Specific, highly conserved motifs of these models that contain key mutations are being analyzed in order to elucidate their function. Currently, there is collaboration […]

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HIV-RT Inhibitors

HIV-RT Inhibitors

Description: HIV-1 reverse transcriptase (RT) is an important target for drugs used in the treatment of AIDS. Drugs known as non-nucleoside RT inhibitors (NNRTI) appear to alter the structural and dynamical properties of RT which in turn inhibit RTs ability to transcribe. Molecular dynamics, principal component analysis and binding free energy simulations are employed to […]

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Methane Hydrates

Methane Hydrates

Description: Gas clathrates are viable energy resources. Methane stored in naturally occurring clathrates potentially hold enough methane to ensure supply for many years; methane clathrates are also known to cause blockage in the natural gas pipelines. Clathrates have also been discussed as possible storage sites in CO2 sequestration. Although these have been known about for […]

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Computational Materials Science

Computational Materials Science

One avenue of our research is focused on computational materials science. Here, we use several plane-wave algorithms to elucidate the electronic structure of various extended solids. Ultimately, in studying a materials electronic structure, we can gain valuable insight to optical and thermoelectric properties. Utilizing density functional theory (DFT) and the linearized-augmented plane-wave (LAPW) method in […]

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Investigation of Polyglutamine (PolyQ) Peptides via Molecular Dynamics Simulations

Investigation of Polyglutamine (PolyQ) Peptides via Molecular Dynamics Simulations

We use molecular dynamics simulations to investigate the properties of polyglutamine (polyQ) peptides. PolyQ peptides aggregate in neurons to form fibrils, which are thought to be major contributors towards the symptoms of Huntingtons disease.We seek to understand the underlying causes of polyQ aggregation through identifying their conformational ensemble, which we achieve by exploring the polyQ […]

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Free Energy Calculations of Serotonin Transporters (SERT)

Free Energy Calculations of Serotonin Transporters (SERT)

The serotonin transporter (SERT) exists as the primary target for treating depression. We are conducting free energy calculations to find potential inhibitors of SERT. Absolute binding free energy calculations will accurately calculate the binding energy of protein-ligand complexes. Compounds that result in favorable free energy calculations are synthesized and experimental binding assays are performed to […]

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Molecular Dynamics Simulations of solvated poly(n-isopropylacrylamide) (PNIPAM)

Molecular Dynamics Simulations of solvated poly(n-isopropylacrylamide) (PNIPAM)

We are using molecular dynamics simulations to model the conformational changes of solvated poly(n-isopropylacrylamide) (PNIPAM) at temperatures above the lower critical solution temperature (LCST). We are interested in determining how the side chains interact with the surrounding water. Madeline Galbraith, Undergraduate Student

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Conformational Change and Transport of the Monoamine Transporters

Conformational Change and Transport of the Monoamine Transporters

Depleted neurotransmitter concentration in the synaptic cleft can lead to a variety of psychological diseases, notably depression, anxiety, and addiction. Neurotransmitter sodium symporter proteins are responsible for reuptake of neurotransmitters to the presynaptic neuron. Understanding transport mechanisms and conformations of these proteins can help in the development of drugs to combat these diseases. Our work […]

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First Annual EH&S Chemistry Department Safety Award Winner

First Annual EH&S Chemistry Department Safety Award Winner

In 2015, the Environmental Health and Safety (EH&S) Department on campus recognized an outstanding individual from the departments of Biology, Chemistry, and Pharmacology for their dedication to safety. Matthew Srnec was this year’s Chemistry Department recipient. As member and president of the department’s Safety Committee, Matt is deserving of this recognition.

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Andrew Glaid Wins Undergraduate COMP Division ACS Award

Andrew Glaid Wins Undergraduate COMP Division ACS Award

Congratulations to Andrew Glaid for winning the COMP Division’s Undergraduate Research Poster Award at the 249th American Chemical Society National Meeting in Denver, Colorado. This award was for his poster titled “Impact of substituent size and electronegativity on the band gap of TiO2 polymorphs.”

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Chuck Cooper Foundation Scholarship Winner

Chuck Cooper Foundation Scholarship Winner

Bernandie Jean, a fourth-year graduate student in the lab, has been awarded the Chuck Cooper Foundation Scholarship for the second year in a row (2014, 2015). This scholarship is awarded every February to African-American students who are enrolled in or are planning to enroll in a Master’s level program or higher at different universities across […]

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Congratulations to Dr. Kalyan Immadisetty

Congratulations to Dr. Kalyan Immadisetty

In January of 2015, Kalyan Immadisetty successfully defended his doctoral thesis, “Modeling the Binding of Inhibitors/Drugs to the Human Serotonin Transporter”. Congratulations on this accomplishment, Kalyan, and we wish you all the best!

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Duquesne Office of Research Hall of Fame Inductee

Duquesne Office of Research Hall of Fame Inductee

Congratulations to Dr. Madura for receiving the Duquesne University Office of Research “Hall-of-Fame” award in 2014!

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2014 Graduate Student Research Symposium Award Winner

2014 Graduate Student Research Symposium Award Winner

Emily Benner was the recipient of a 2014 Graduate Student Research Symposium Poster Award. This annual symposium is University-wide and features research from students in all graduate programs. Awards are presented to students in different disciplines, and Emily was one of the 2 awardees for Excellence in Graduate Studies in the Bayer School of Natural […]

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2014 Pittsburgh Award Winner, Dr. Jeffry D. Madura

2014 Pittsburgh Award Winner, Dr. Jeffry D. Madura

Dr. Jeffry D. Madura was the recipient of the 2014 ACS Pittsburgh Section Pittsburgh Award for outstanding service to Chemistry. This award, established in 1932, is to recognize outstanding leadership in chemical affairs in the local professional community. The award is presented annually at a Pittsburgh Section dinner open to the public. Pictured is the […]

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Marco Acevedo Receives Diversity Awards

Marco Acevedo Receives Diversity Awards

Senior Marco Acevedo has been recognized as a recipient of the University’s Office of Multicultural Affairs Spirit of Diversity Award (pictured left). Marco has also been recognized by the Center for Student Involvement as a recipient of the 2014/15 Student Organization Program of the Year Award for Diversity Day 2015 (pictured right). Congratulations to Marco […]

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2014 Phi Lambda Upsilon (PLU) Symposium Poster Award Winners

2014 Phi Lambda Upsilon (PLU) Symposium Poster Award Winners

Matthew Srnec and Emily Benner were the recipients of awards for outstanding posters in Interdisciplinary Chemistry (Matt), and Computational Chemistry (Emily) at the first annual PLU Graduate Student Symposium. Every year, an award will be presented to the most outstanding poster in each of the different disciplines of chemistry.

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Lambert F. Minucci Endowed Chair in Engineering & Computational Sciences

Lambert F. Minucci Endowed Chair in Engineering & Computational Sciences

In 2013, Dr. Jeffry D. Madura was named the inaugural Lambert F. Minucci Endowed Chair in Engineering & Computational Sciences. The chair was established in 2013 through a generous gift from the estate of Lambert F. Minucci, class of ’70, a retired mathematician and chemical engineer with PPG Industries who earned his master’s degree in […]

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