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Research Profile
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  Faculty Profile  Faculty ProfileLast Modified Time: 08:27:39 AM Wed, 21 May 2008 
Dr. Kevin A. Schug
 Contact Information
Dr. Kevin A. Schugview Associated Profiles 
Assistant Professor-Chemistry & Biochemistry
 
Contact address   700 Planetarium Pl., Arlington, TX 76019-0065     Office LocationMail Box: 19065, Chemistry and Physics Building, Room No.: 358 
Email  kschug@uta.edu    Contact Number 817-272-3541    Fax No: 817-272-3808    Department Web Page Department Web Page   
Keywords chemistry, electrospray ionization, molecular recognition, chromography, mass spectrometry, natural products, chiral, guanidine   
toggle toggle Professional Preparation
 DegreeMajorInstitutionYear
 Ph.D.ChemistryVirginia Polytechnic Institute & SU2002
 B.S.ChemistryCollege of William and Mary1998
toggle toggle Research and Expertise
Research Interests
 
  1. Fundamentals of soft ionization - mass spectrometry (ESI- and MALDI-MS)
  2. Chiral and biomimetic molecular recognition
  3. Chiral, liquid, and gas chromatographic separations
  4. Natural products isolation and characterization

Soft ionization sources, such as electrospray (ESI) and matrix-assisted laser desorption/ionization (MALDI), can be tuned to detect and study noncovalently-bound ionic complexes by mass spectrometry.  This ability, combined with the analytical advantages of speed and sensitivity, allows for an efficient means to study such species under a variety of solution phase and gas phase conditions.  In our lab, we focus on biomimetic and chiral applications to: (i) advance the fundamentals of soft-ionization mass spectrometry and tandem mass spectrometry; (ii) develop novel analytical approaches to extract quantitative and qualitative information; and (iii) evaluate established and novel noncovalent interaction schemes of interest.  Biomimetic systems of interest range from simple small-molecule hydrogen-bonding schemes (e.g., guanidinium – oxoanion interactions) for studying fundamental aspects of ionization to complex cell-related interaction schemes (e.g., RGD - Integrin; drug delivery) with the purpose of advancing analytical capabilities in the biochemical arena.  Chiral recognition systems are of interest for developing useful screening protocols to evaluate new chiral selectors, focusing on extracting quantitative affinity and enantioselectivity information.  Through the course of this work, chromatographic separations and sample preparation techniques play an important role.  Also, active collaborations for acquiring novel molecules (e.g., from peptide synthesis) and complementary binding information (e.g., from NMR and computational means) are key aspects to evaluating and obtaining reliable results in our group.

Natural products isolation and characterization is important  for the discovery of new lead compounds with variable biochemical activity.  Efforts in our group range from the isolation of toxic constituents from Golden Algae,  known to be responsible for massive fish kills in Texas waterways and worldwide, to studying the wide array of phenolic and polyphenolic molecules in different fruits and vegetables, known to exhibit beneficial antioxidant and anticarcoinogenic properties.  The nature of this research draws on our combined expertise in chromatography and mass spectrometry.  A main goal is the isolation of such compounds for use as standards in quantitative analysis and biochemical activity studies.


ESI-MS INVESTIGATION OF MODEL CHIRAL BIVALENT RECOGNITION SYSTEMS
 
ASMS07 Poster
A molecule with two or more equivalent functional sites,
displaying multiple copies of an identical unit, is said to be
multivalent [1]. Multivalent interactions profit from an enhancement
in favorable enthalpic contributions to binding, while unfavorable
entropic costs may be similar to those observed for the monovalent
interactions. The potential for increased enantioselectivity in
multivalent chiral recognition systems makes their investigation of
interest for the development of new chiral selector molecules [2].
Here, we investigate the applicability of ESI-MS titrations and
collision threshold MS/MS methods for measuring the increased
affinity and selectivity exhibited by bivalent chiral receptors for
mono- and bivalent chiral ligands and their stereoisomers.

toggle toggle Publications
 Category     Publications per page  1  2 3 4 
  YearPublicationCategory
In Press
"The Advantages of ESI-MS Detection in Conjunction with HILIC Mode Separations:  Fundamentals and Applications," Nguyen, H.P.; Schug, K.A.* (In Press as of 1/24/2008)
Review Article
In Press
"Laser Desorption/Ionization - Mass Spectrometry Fingerprinting of Complex Hydrocarbon Mixtures:  Application to Crude Oils Using Data Mining Techniques." Nguyen, H.P.; Ortiz, I.P.; Temiyasathit, C.; Kim, S.B.; Schug, K.A.*  Rapid Commun. Mass Spectrom. (In Press as of 5/17/08)
Research Article
2008
"Dynamic Titration:  Determination of Dissociation Constants for Noncovalent Complexes in Multiplexed Format Using HPLC-ESI-MS," Frycak, P.; Schug, K.A.* (Accelerated Article) Anal. Chem. 2008, 80, 1385-1393.
Research Article
2007
"On-Line Dynamic Titration:  Determination of Dissociation Constants for Noncovalent Complexes Using Gaussian Concentration Profiles by Electrospray Ionization Mass Spectrometry," Frycak, P.; Schug, K.A.* Anal. Chem. 2007, 79, 5407-5413.
Research Article
2007
"Solution Phase Enantioselective Recognition and Discrimination by Electrospray Ionization - Mass Spectrometry:  State-of-the-Art, Methods, and an Eye towards Increased Throughput Measurements," Schug, K.A.* Combinatorial Chemistry & High Throughput Screening2007, 10, 301-316.
Review Article
toggle toggle Presentations and Projects
SUMMARY    2001 - Present

Total Abstracts:  38 (9 Different Countries)         Posters: 17          Oral Presentations (KS): 14 (9 Invited Lectures) 

***This section is undergoing revision***

Areas:

  • Electrospray Ionization Mass Spectrometry and Noncovalent Interactions (31)
  • Natural Products Analysis (3)
  • Gas and Liquid Chromatography (2)
  • Synthetic Chemistry (1)
  • Chemical Education (1)

Internation Symposium on Chiral Discrimination (ISCD) (San Diego, CA)    2007
>> DOWNLOAD POSTER AND ORAL REPRINTS <<

Invited Speaker, "Electrospray Ionization-Mass Spectrometry:  Old Tools, New Tools, Applications, and Key Aspects of Quantitative Binding Determinations in Chiral Recognition Systems," Schug, K.A.; Frycak, P.; Joshi, M.; Wijeratne, A.

Poster, "Synthesis of Chiral Dianionic Ionic Liquids from Simple Sugars," Wijeratne, A.B.; Sharma, P.S.; Crank, J.A.; Huang, J.; Schug, K.A.; Armstrong, D.W. (Received Honorable Mention as Best Poster)


55th ASMS Conference on Mass Spectrometry and Allied Topics (Indianapolis, IN)    2007
>> DOWNLOAD POSTER REPRINTS <<
 Poster, "Screening of RGD-binding integrin subunit peptide domains via reversed-phase HPLC-ESI-MS with post-column addition," Lo, A.; Raji, M.A.; Beall, M.; Ahn, J.-M.; Schug, K.A.*

Poster, "ESI-MS investigation of model chiral bivalent systems," Joshi, M.D..; Frycak, P.; Maier, N.M.; Lindner, W.; Armstrong, D.W.; Schug, K.A.*

Poster, "Origin of deuterium isotope effects observed during competitive binding ESI-MS of cinchona alkaloid-based chiral recognition systems," Wijeratne, A.B.; Frycak, P.; Maier, N.M.; Lindner, W.; Armstrong, D.W.; Schug, K.A.*

Poster, "Effects of physico-chemical parameters on ESI-MS response factors of GXG tripeptides," Raji, M.A.; Kim, S.B..; Mavromaros, G.; Ahn, J.-M.; Schug, K.A.*


ABSTRACTS    2001 - 2004

Pittsburgh Conference 2001 (New Orleans, LA):  Lecture Presentation, "Phenolic Acids in Sunflower Kernel," Phillips, K.M.; Ruggio, D.M.; Schug, K.A.

International Capillary Chromatography Symposium 2001 (Las Vegas, NV):  Poster, "Analyte/Additive/Adduct Relationships in LC/MS of Anti-Inflammatory Agents," Schug, K. and McNair, H.M.

Richmond Chromatography Discussion Group Fall Seminar 2001 (Richmond, VA):  Invited Speaker, "Overview of LC/MS"

International Capillary Chromatography Symposium 2002 (Riva del Garda, Italy):  Poster, "Molecular Recognition and Selectivity among Common Pharmaceuticals by Electrospray Ionization," Schug, K. and McNair, H. M.

Richmond Chromatography Discussion Group Fall Seminar 2002 (Richmond, VA):  Invited Speaker, "Pseudo-Molecular Ion Formation in Electrospray Ionization Mass Spectrometry," Schug, K. and McNair, H.M.

HPLC 2003 (Nice, France):  Poster 1, "Formation and Screening of Noncovalent Complexes between Arginine and Aminophosphonic Acid Enantiomer Ligands by Electrospray Ionization," Schug, K. and Lindner, W. Poster 2, "Optimizing Accuracy of Prediction with ACD/Labs ChromGenius," Schug, K.; McBrien, M.; Kolovanov, E.; Overmars, F.

American International School (Vienna, Austria): Guest Lecturer (03/2004), "The Basics of Separation Science"

Forum Analytik 2004, sponsored by Agilent Technologies (Vienna, Austria):  Invited Speaker, "Nonspecific and Specific Adduct Ion Formation in Electrospray Ionization Mass Spectrometry," Schug, K. and Lindner, W.

Technical University Vienna Fall/Winter Seminar Series 2004 (Vienna, Austria):  Invited Speaker, "Noncovalent Ionic Complex Formation in Electrospray Ionization Mass Spectrometry:  The Guanidinium Group and its Friendly Counterparts," Schug, K.A.; Lindner, W.

COST D-31 Organizational Symposium 2004 (Prague, Czech Republic):  Presentation, "Noncovalent Binding and Molecular Recognition Investigated by LC-ESI-MS and MS/MS Methodologies," Schug, K.A.; Lindner, W.

ASMS Conference on Mass Spectrometry and Allied Topics 2004 (Nashville, TN):  Poster, "Specificity in Adduct Formation by Anionic Species for Arginine and Arginine Derivatives in Electrospray Ionization Mass Spectrometry," Schug, K.A. and Lindner, W.


toggle toggle Affiliations
Professional Societies
American Chemical Society
American Society for Mass Spectrometry
Phi Lambda Upsilon Honor Chemical Society, Alpha Theta Chapter
Kappa Sigma Fraternity, Nu Chapter Alumnus
toggle toggle Appointments
DurationRankDepartment / SchoolCollege / OfficeUniversity / Company
2005-currentAssistant ProfessorDepartment of Chemistry & BiochemistryCollege of ScienceThe University of Texas at Arlington
2003-2005Post-Doctoral FellowDepartment of Analytical Chemistry and Food Chemistry University of Vienna, Vienna, Austria
1998-2002Graduate StudentDeptartment of ChemistryCollege of ScienceVirginia Tech, Blacksburg, VA USA
toggle toggle Synergistic Activities
Other Activities
Mentor for Robert A. Welch Foundation Summer Scholar Program (2006, 2007)
Mentor for NSF LSAMP Undergraduate Exchange Program (2006, 2007)
Reviewer for Conference on Southern Graduate Schools (CSGS) Master's Thesis Award
(2005, 2006)

Departmental Committees
Appointment and Promotion of Research Faculty (2006 – Present)
Undergraduate Studies (2005 – Present)
Graduate Studies (2005 – Present)
Faculty Search Committees (2005, 2006, 2007)
Graduate Recruiting Committee (2005 – Present)

Mass Spectrometry Analysis Facility
Founder and director of Department of Chemistry and Biochemistry Mass spectrometry Analysis Facility, offering analytical mass analysis of organic and inorganic molecular compounds. [See 'Associated Profiles' above in the Contact Information section]

toggle toggle Support
 DurationTitleSponsorAmountStatus
6/2007-presentProteomics and Natural Products Research and Education Using HPLC-IT-TOF-MS (Acquisition of Shimadzu HPLC-ESI-IT-TOF-MS instrument)Shimadzu Equipment Grants for Research (Shimadzu Scientific Instruments, Inc., Columbia, MD)$200,000Current
9/1/2007-8/31/2009Total Determination of Toxic Constituents from Golden Alga (Prymnesium parvum)Texas Parks and Wildlife Golden Alga Task Force$90,073Current
9/2007-9/2008Essential Research towards Malaria Control Strategies: Characterization of African Mosquitoes (Anopheles gambiae) based on Cuticular Hydrocarbon ProfilesU.T.-Arington Research Enhancement Program$9,699Current
5/2006-5/2007“Evolving New Cancer Therapeutics based on RGD – Integrin Cellular Interactions”UTA – UTD Joint Institutional Seed Research Program$20,000Previous
6/2006-9/2007“Isolation of Prymnesin (Prymnesium parvum) Analytical Standards for Research on Golden Algae Toxicity”Texas Parks and Wildlife Department Golden Alga Task Force$39,936Previous
toggle toggle News Articles
Other News Articles

Polymers, protons and planets - UTA Magazine, Winter 2006
News Releases
 Teaching
 
Introduction to Biophysical Chemistry - CHEM 3315
Spring 2008

A basic course introducing the physical principles that govern biological systems and processes, and the methods used for their investigation.  Topics include solution thermodynamics, biomolecular interactions, enzyme kinetics, transport processes (diffusion, sedimentation, electrophoresis, viscous flow), and the application of spectroscopic methods (absorption, emission and scattering of radiation, and the utilization of polarized light).


Download Syllabus (19.07KB. This syllabus was uploaded Monday 31st, December 2007 10:37:07 AM and is subject to change.)
Contact Information
Chemistry and Physics Building, #358  Hours: M, W, F 11 am - 12 pm or by appt.
Phone: 817-272-3541  Email: kschug@uta.edu

 
Analytical Mass Spectrometry - CHEM 5304
Fall 2007

This course covers modern aspects of atomic and molecular mass spectrometry. Upon completion of this course, the student will be able to: Describe the basic setup and operation of a mass spectrometer; interpret mass spectra from various instruments as a means for qualitative analysis and delineating ionization mechanisms; apply basic knowledge of mass spectrometry for practical problem solving; relate the use of mass spectrometry to his or her own research interests; and compile, present, and explain modern techniques for mass spectrometric research. Written and oral examinations, as well as traditional classroom examinations, will be used to assess student performance. Prerequisite includes CHEM 4461 or equivalent; or permission of instructor.


Download Syllabus (174.48KB. This syllabus was uploaded Tuesday 28th, August 2007 01:19:05 PM and is subject to change.)
Contact Information
Chemistry and Physics Building, #358  Hours: T, Th 4 - 5 pm or by appointment
Phone: 817-272-3541  Email: kschug@uta.edu

 
Seminar in Chemistry - CHEM 5101
Spring 2008

This course is a graduate seminar course. Seminars will be given by outstanding scientists specifically invited to the department. Students are required to attend all of these seminars, and assist with the preparations for the seminars.


Download Syllabus (12.9KB. This syllabus was uploaded Monday 07th, January 2008 01:18:25 PM and is subject to change.)
Contact Information
Chemistry and Physics Building, #358
Phone: 817-272-3541  Email: kschug@uta.edu


For the Official List of Courses for registration, please visit MyMav - Schedule of Classes
toggle toggle Partial List of Equipment
Thermo LCQ Deca XP ESI-IT-MS
Description

Bruker Daltonics Autoflex MALDI-TOF-MS
Description

toggle toggle Collaborators
Prof. Wolfgang Lindner and Dr. Norbert M. Maier, University of Vienna
Research Group

Research group for Molecular Recognition Materials, Separation Science & Mass Spectrometry

Department of Analytical Chemistry and Food Chemistry, University of Vienna, Vienna, Austria


Dr. Jung-Mo Ahn, University of Texas at Dallas
Faculty and Research Page

Peptide and peptidomimetic sythesis

Department of Chemistry, The University of Texas at Dallas, Richardson, TX


 
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