Carol A. Parish

Department of Chemistry

Phone:  (804) 484-1548

University of Richmond

Fax:      (804) 287-1897

Richmond, VA 23173

E-mail   cparish@richmond.edu

 

Professional Experience

Associate Professor, University of Richmond                                                                        2005–

Associate Professor, Hobart & William Smith Colleges                                                         2003–2005

Visiting Scientist, Cornell University, (sabbatical leave; with Roald Hoffmann)                  2003–2004

Assistant Professor, Hobart & William Smith Colleges                                                         1997–2003

Founder and President, Scientific Solutions Inc                                                                    1995–1999

Founder and President, Synchronicity Inc.                                                                            1996–1999

Fujitsu Post-Doctoral Research Fellow, Columbia University (with W. Clark Still)             1994–1996

 

Education      

Ph. D. Chemistry, Purdue University, August 1994 (with Clifford Dykstra)

M. S. Polymer Chemistry, Indiana-Purdue University, Indianapolis, August 1990

B. S. Chemistry, Indiana-Purdue University, Indianapolis, May 1988 (with Kenny Lipkowitz)

 

Awards          

2008    University of Richmond Outstanding Mentor Award

2005    Henry Dreyfus Teacher-Scholar Award

 

Publications (undergraduate student authors are underlined; corresponding authors are indicated with an asterisk)

1.      “Energetic Analysis of Chair and Boat Conformations of Maleimide Substituted Cyclohexane Derivatives,” Sarah Remmert and Carol Parish,* Journal of Computational Chemistry, in press 2008.

2.      “An Extended Multireference Study of the Electronic States of para-benzyne,” Evan Wang, Carol Parish* and Hans Lischka, Journal of Chemical Physics, 2008 129, 44306:1-44306:8.

3.       “Synthesis, Spectroscopy and Theoretical Calculations for a Series of Push-Pull [14]-pyridoannulenes,” Matthew M. Lauer, James W. Leslie, Ashley Mynar, Shelly A. Stamper, Anthony D. Martinez, Adrian J. Bray, Senai Negassi, Kevin McDonald, Eric Ferraris, Aaron Muzny, Shawn McAvoy, Keith Walters,* Keith C. Russell,* Evan Wang, Betsy Nuez and Carol Parish,* Journal of Organic Chemistry, 2008, 73, 474-484.

4.      “Synthesis and Conformational Analysis of Novel Trimeric Maleimide Cross-Linking Reagents,” A. Szczepanska, J. L. Espartero, A. J. Moreno-Vargas, A. T. Carmona, I. Robina,* Sarah Remmert and Carol Parish,* Journal of Organic Chemistry, 2007 72, 6776-6785.

5.      “Tuning the Bergman Cyclization by Introduction of Metal Fragments at Various Positions of the Enediyne.  MetallaBergman Cyclizations,” Edyta M. Brzostowska, Roald Hoffmann* and Carol Parish, Journal of the American Chemical Society, 2007 129, 4401-4409.

6.      “Cages, Baskets, Ladders and Tubes; Conformational Studies of Polyoligomeric Silsesquioxanes,” Sean Hillson, Emelyn Smith, Martel Zeldin and Carol Parish,* Journal of Physical Chemistry A, 2005 109, 8371-8378.

7.       “A Comparison of the AMBER*, OPLSAA and HF Potential Energy Surfaces for a Series of Diastereomeric Cyclic Urea HIV–1 Inhibitors,” Hilda Castillo, Matthew Yarger, Melissa Rappleye and Carol Parish,* Journal of Molecular Structure (THEOCHEM), 2004 710, 73-76.

8.      “Dicyclobuta[de,ij]naphthalene and Dicyclopenta[cd,gh]pentalene: A Theoretical Study,” Maximilian Macaluso, Carol Parish,* Roald Hoffmann and Larry Scott, Journal of Organic Chemistry 2004 69, 8093-8100.

9.      “Comparing the Conformational Behavior of a Series of Diastereomeric Cyclic Urea HIV-1 Inhibitors Using the Low Mode: Monte Carlo Conformational Search Method,” Carol Parish,* Matthew Yarger, Kent Sinclair, Alla Goldberg and Myrianne Dure, Journal of Medicinal Chemistry 2004 47, 4838-4850.

10.  “Conformational Analysis of Siloxane-Based Enzyme-Mimic Precursors,” Carol Parish,* Martel Zeldin, Jennifer Pratt and Sean Hillson, Macromolecular Symposia, Wiley and Sons, 2003 196, 327-336.

11.  “Conformational Analysis and Modeling Studies of Synthetic 4-Dialkylaminopyridine-Siloxane Oligomers with Selective Esterase Activity,” Carol Parish,* Martel Zeldin and Jennifer Pratt, Journal of Inorganic and Organometallic Polymers 2002 12(1-2), 31-47.

12.  “A Comparison of the Low Mode and Monte Carlo Conformational Search Methods,” Carol Parish,* Rosina Lombardi, Kent Sinclair, Emelyn Smith, Alla Goldberg, Melissa Rappleye and Myrianne Dure, Journal of Molecular Graphics and Modeling 2002, 21(2) 129-150.

13.  "Carbohydrates:  United Atom AMBER* Parameterization of Pyranoses and Simulations Yielding Anomeric Free Energies," Hanoch Senderowitz, Carol A. Parish and W. Clark Still,* Journal of the American Chemical Society  1996, 118, 2078-2086.

14.  "Three–Body Analytical Potential for Interacting Helium Atoms," Carol A. Parish and Clifford E. Dykstra,* Journal of Chemical Physics 1994, 101, 7618-7624.

15.  "A Partially Coupled Electrical Model of Vibrational Frequency Shifts in Atom-Diatomic and Diatomic-Diatomic Complexes," Carol A. Parish and Clifford E. Dykstra,* Journal of Physical Chemistry 1993, 97, 9374-9379.

16.  "Pairwise and Many-Body Contributions to Potentials in Helium Clusters (Hen)," Carol A. Parish and Clifford E. Dykstra,* Journal of Chemical Physics 1993, 98, 437-443.

17.  "Weakly Bound Complexes of Carbon Monoxide," Carol A. Parish, Joseph D. Augspurger and Clifford E. Dykstra,* Journal of Physical Chemistry 1992, 96, 2069-2079.

18.  "Explorations on the Multidimensional Potential Energy Surface of a Chiral Stationary Phase," Kenny B. Lipkowitz,* David A. Demeter, Jo M. Landwer, Carol A. Parish and Thomas Darden, Journal of Computational Chemistry  1988, 9, 63-66.

19.  "Enantioselective Binding of 2,2,2-Trifluoro-1-(9-Anthryl)Ethanol on a Chiral Stationary Phase: A Theoretical Study," Kenny B. Lipkowitz,* David A. Demeter, Carol A. Parish and Thomas Darden, Analytical Chemistry  1987, 59,  1731-1733.

20.  "Column design. 3. Theoretical Studies of a Chiral Stationary Phase Used in Column Chromatography," Kenny B. Lipkowitz,* David A. Demeter, Carol A. Parish, Jo M. Landwer and Thomas Darden, Journal of Computational Chemistry  1987, 8, 753-760.

 

Other Publications

1.      “Undergraduate Research Symposia: A Review of the MERCURY Conference for Undergraduate Computational Chemistry.” Carol Parish,* Council on Undergraduate Research Quarterly, 2004 24(3), 140-141.

2.      "Book Review: Reviews in Computational Chemistry, Volume 14," Carol A. Parish,* Journal of Molecular Graphics and Modeling  2000, 18, 72-73.

3.      "Copolymerization in self-organized systems," Wilmer K. Fife, Martel Zeldin, Carol A. Parish,* Polymer Preprints  1991, 32,  579.

 

Manuscripts Under Review (undergraduate student authors are underlined; corresponding authors are indicated with an asterisk)

“Conformational Analysis of Trimeric Maleimide Substituted 1,5,9-triazacyclododecane HIV Fusion Scaffolds,” Sarah Remmert and Carol Parish,* submitted to the Bioorganic and Medicinal Chemistry, August 2008.

 

Current External Funding

National Science Foundation Research at Undergraduate Institutions Program, “A Theoretical Investigation of Multireference Diradical Systems,” 2008-2011

The Camille and Henry Dreyfus Foundation, Henry Dreyfus Teacher-Scholar award, 2005-2010

American Chemical Society Petroleum Research Fund Type B Program, 2003-2009

The Jeffress Foundation, “Potential Anti-cancer Warhead Drugs: A Theoretical Investigation of the Electronic Nature of Enediyne Cyclizations,” 2007-2008 (renewal)

American Chemical Society Petroleum Research Fund Type SUMR Program, 2007-2008

Anonymous Foundation, “A Computational Comparison of HIV-1 and HIV-2,” 2007-2008

National Science Foundation Major Research Instrumentation Program,  “Acquisition of a Linux Cluster for the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY),” 2005-2008 (jointly with faculty at Connecticut, Hamilton, Mount Holyoke, Truman State, Westminster, Rhode Island and Wooster)

National Science Foundation Major Research Instrumentation Program,  “Acquisition of a High Performance Computer for the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY)”, 2009-2012 (jointly with faculty at Connecticut, Hamilton, Mount Holyoke, Truman State, Westminster, Rhode Island, Wheaton, Rhodes, University of Central Arkansas and Queensborough Community College)

 

Past External Grants

The Jeffress Foundation, “Potential Anti-cancer Warhead Drugs: A Theoretical Investigation of the Electronic Nature of Enediyne Cyclizations,” 2006-2007 (renewal)

Anoynmous Foundation, “A Computational Comparison of HIV-1 and HIV-2,” 2006-2007

National Science Foundation Research at Undergraduate Institutions Program,  “Cycloaromatization of arenediynes,” 2002-2007 (jointly with K.C. Russell at Northern Kentucky University)

American Chemical Society Petroleum Research Fund Type SRF Program, 2005-2006,

National Science Foundation Research Opportunity Award (ROA), 2005-2006

The Jeffress Foundation, “Potential Anti-cancer Warhead Drugs: A Theoretical Investigation of the Electronic Nature of Enediyne Cyclizations,” 2005-2006

National Science Foundation Research Experiences for Undergraduates – Supplement to RUI, “Cycloaromatization of arenediynes,” 2004-2005

The Patchett Foundation, “Summer Undergraduate Scholars,” 2004-2005, $10,000

National Science Foundation Research Experiences for Undergraduates – Supplement to RUI,  “Cycloaromatization of arenediynes,” 2003-2004

American Chemical Society Petroleum Research Fund Undergraduate Faculty Sabbatical Program, 2003-2004

The Patchett Foundation, “Summer Undergraduate Scholars,” 2003-2004

National Science Foundation Major Research Instrumentation Program, “Acquisition of High Performance Computers for the Northeastern Undergraduate Research Chemistry Consortium,” 2001-2004 (jointly with faculty at Colgate, Connecticut, Hamilton, Holy Cross, St. Lawrence and Vassar)

National Science Foundation Major Research Instrumentation Program, “Acquisition of an Advanced High Performance GPC/SEC Instrument for Polymer Characterization,” 2001-2004 (jointly with Christine de Denus, David Craig, chemistry)

The Patchett Foundation, “Cooperative Learning in Chemistry II,” 2001-2003

The Council on Undergraduate Research, Undergraduate Student Summer Research Fellowships in Science, “Molecular Simulations of HIV Protease Inhibitors,” 2001-2002

The American Chemical Society Petroleum Research Fund, ‘Type G’, “Towards a Detailed Understanding of Intermolecular Interactions:  Free Energy Simulations on Macromolecular Systems,” 2000-2004

The Camille and Henry Dreyfus Foundation, Special Grant Program in the Chemical Sciences, “Cooperative Learning in Chemistry: Developing Laboratory Projects that Encourage Teamwork,” 1999-2002

The Patchett Foundation, “Cooperative Learning in Chemistry: Developing Laboratory Projects that Encourage Teamwork,” 1999-2002, $10,000

The Council on Undergraduate Research, Undergraduate Student Summer Research Fellowships in Science, “Molecular Simulations of HIV Protease Inhibitors,” 1999-2000

Novartis Pharmaceutical Company, “Conformational Studies of Novel Inhibitors,” 1998-1999

 

Institutional Grant Activity

Howard Hughes Medical Institute, Undergraduate Science Education Program, 2008-2012, Contributor (1 of 7 faculty contributors)

Merck-AAAS Summer Undergraduate Science Research Program, 2007-2010, Contributor (1 of 8 faculty contributors)

Beckman Scholars Award, 2005 – 2009, Contributor (1 of 8 faculty contributors)

Merck/AAAS Undergraduate Science Research Program, 2001-2004, (jointly with Jim Ryan, HWS biology)

 

Invited Lectures and Workshops

1.      “Title TBA,” Mount Holyoke College, South Hadley, MA, April 29th 2009.

2.       “Title TBA,” 49th Sanibel Symposium, St. Simons Island, GA., February 2009.

3.      “Molecular Studies of HIV and Anti-Cancer Drugs,” Virginia Tech, Blacksburg, VA, June 2008.

4.      “HIV Cocktails and Anticancer Warhead Drugs.  What Computational Chemistry Can Tell us About Molecular Behavior,” Francis Marion University, Florence, S.C., January 2008.

5.       “Molecular Studies of HIV and Anti-Cancer Warhead Drugs,” University of Vienna, Austria, December 2007.

6.      “Using Theoretical and Computational Methods to Understand Molecular Behavior,” 2007 Maryland Conference on Research at Undergraduate Institutions, University of Maryland, College Park, October 2007 (plenary speaker).

7.      “Minding the Gap: Variations on the Bergman Theme. Electrocyclizations of Penta-, Hepta- and Octa-diynes,” Gordon Research Conference - Physical Organic Chemistry, Holderness School, Plymouth, New Hampshire June 2007.

8.      “Molecular Studies of HIV and Anti-Cancer Warhead Drugs,” George Mason University, Fairfax, Va April 12th 2007.

9.      “Molecular Pilates: Determining Drug Behavior and Conformational Flexibility with MacroModel and XCluster,” Schrodinger Global User Summit, New York, NY May 2006 (plenary speaker)

10.  Variations on the Bergman Theme; Quantum Studies of Electrocyclizations”, University of Southern California, Los Angeles, CA, October 2005

11.  “A Molecular Study of Pain, Inhibition and Harry Mosher’s Method”, Justus Liebig University, Giessen, Germany, July 2005

12.   “The MERCURY Computational Chemistry Consortium”, 2004 American Chemical Society National Meeting, Anaheim, CA. March 2004

13.  “HIV Cocktails and Anticancer Warhead Drugs.  What Computational Chemistry Can Tell us About Molecular Behavior”  Ithaca College, Ithaca, NY February 2004.

14.  “Conformational Analysis and Modeling Studies of Siloxane Cages and Hybrid Organo-Siloxane Oligomers”,  International Union of Pure and Applied Chemistry (IUPAC), Ottawa, Canada, August 2003.

15.  “Pain, Inhibition and Harry Mosher:  What Molecular Modeling Can Tell Us About Chemistry If We Do It Right!”  Union College, Schenectady, NY, September 2002.

16.  “A Molecular Study of HIV Protease Inhibitor Drugs” Coastal Carolina University, Conway, SC, June 2001.

17.   “Molecular Modeling:  Practical Applications from Fundamental Principles”  Tsinghua University, Beijing, China, November 2000.

18.  “Molecular Modeling:  Practical Applications from Fundamental Principles”  Zhejiang University, Hangzhou, China, November 2000.

19.   “Understanding the Behavior of a Potent HIV-1 Inhibitor: Lessons Learned from a Molecular Modeling Study” University of New Orleans, Sept. 2000.

20.   “Pain, Inhibition and Mosher Amides” 1999 Schrodinger User Group Meeting, Princeton, NJ

21.  “A Molecular Study of Pain, Inhibition and Harry Mosher” 4th Annual Alumni Lecture, Indiana University – Purdue University, Indianapolis, IN

22.  “Molecular Modeling Studies of the Mosher Configurational Model” 1998 Frontiers in Teaching and Research in Chemistry, University of Rochester, Rochester, NY

23.  “Carbohydrates: AMBER* Parameterization and Simulations Yielding Anomeric Free Energies” 1998 American Chemical Society National Meeting, Boston, MA

24.  “A Smart Monte Carlo/Stochastic Dynamics Method” 1997 American Chemical Society National Meeting, Las Vegas, NV

25.  “The Generalized Born/Surface Area Continuum Solvation Model” 1997 American Chemical Society National Meeting, Las Vegas, NV

26.  “Modeling Biopolymers”  CUNY, College of Staten Island, March 7, 1997.

27.  “MacroModel, A Chemist’s Molecular Modeling Tool.”  The National Institutes of Health, Bethesda, M.D.  February 20, 1997.

28.  “Information Needs in Academia”, Middle Atlantic Section of the Chemical Information Society of the American Chemical Society, The Chemists Club, New York, NY, October 1996.

29.  “MacroModel. The Computational Chemist’s Molecular Modeling Tool.”  CombiChem Inc., San Diego, CA, October 1996.

30.  “Molecular Modeling of Protein–Drug Complexes.” Dupont-Merck Pharmaceuticals, Wilmington, DE, October 1996.

31.  “Molecular Modeling:  Practical Applications from Fundamental Principles.” Hercules Chemical, Wilmington, DE, July 1996.

32.  “MacroModel.  The Computational Chemist’s Molecular Modeling Tool.”  Eli Lilly Pharmaceuticals, Indianapolis, IN, July 1996.

33.  “ MacroModel.  The Computational Chemist’s Molecular Modeling Tool.”  Dow Elanco, Indianapolis, IN, July 1996.

34.  “Molecular Modeling: Practical Applications from Fundamental Principles.” Cadus Pharmaceuticals, Tarrytown, NY, June 1996.

35.  “An Efficient Method for Calculating Conformational and Relative Binding Free Energies of Bio–Organic Systems.”  Peptidomimetic and Small Molecule Design Conference, Washington, DC, March 1996.

36.  “Molecular Modeling and Drug Design” Amylin Pharmaceutical, San Diego, CA, January 1996.

37.  “Molecular Modeling and Drug Design”  Tularik Pharmaceutical, San Diego, CA, January 1996.

38.  “Molecular Modeling and Computational Chemistry Workshop”, Universidad Nacional Autonoma de Mexico, Mexico City, January 8-12, 1996.

39.  “Weak Interactions and Electrostatic Effects in Small Molecules.” The Cooper Union for the Advancement of Science, New York, NY, October 1995.

 

Contributed Presentations

1.      2008 American Chemical Society National Meeting, New Orleans, LA, March 2008, “Minding the Gap: Lowering the Barrier of the Bergman Cyclization of Enediynes” (talk)

2.      2007 Southeastern Regional American Chemical Society (SERMACS) Meeting, Greenville, South Carolina, October 2007, “Electrocyclizations of Enediynes” (talk)

3.      2002 American Chemical Society National Meeting, Boston, MA, August 2002. “Comparing the Conformational Behavior of a Series of Enantiomeric Cyclic Urea HIV-1 Inhibitors” (poster)

4.      2000 American Chemical Society National Meeting, San Francisco, CA, March 2000. “Differences and Similarities in the Molecular Behavior of Various HIV Inhibitors” (talk)

5.      2000 Conference on College Composition and Communication, Minneapolis, MN, April 2000. “Writing Throughout the Chemistry Curriculum” (roundtable presentation)

6.      1999 American Chemical Society National Meeting, New Orleans, LA, August 1999. “Chemistry Writing Colleagues: A Systematic Approach for Developing Student Communication Skills” (talk)

7.      1996 American Chemical Society National Meeting, Orlando, FL, August 1996.  “Carbohydrates:  United Atom AMBER* Parameterization of Pyranoses and Simulations Yielding Anomeric Free Energies.” (poster)

8.      1996 American Chemical Society National Meeting, New Orleans, LA, March 1996.  “MacroModel.  The Computational Chemist’s Molecular Modeling Tool.”(talk)

9.      1995 American Chemical Society National Meeting, Chicago, IL, August 1995.  “A Theoretical Study of the Structures, Properties and Relative Energies of Various Mono- and Di- Functionalized Amides.”(talk)

10.  1995 American Chemical Society National Meeting, Chicago, IL, August 1995.   “A Coupled Electrical Model of Vibrational Frequency Shifts in Weak Complexes.” (poster)

11.  1994 American Chemical Society National Meeting, San Diego, CA, March 1994.  “An Electrical Model for Predicting Vibrational Frequency Shifts.”  (poster)

12.  1994 Sanibel Symposium on Atomic, Molecular, Condensed Matter Theory, Computational Methods, and Theoretical Biochemistry, Ponte Vedra Beach, FL, February 1994  “A Model for the 3-Body Effect in Gas Phase Clusters.”  (poster)

13.  8th American Conference on Theoretical Chemistry, University of Rochester, Rochester, NY, June 1993.  “Ab Initio and Model Studies  of Weakly Bonded Species.”  (poster)

14.  1992 American Chemical Society National Meeting, Washington, DC, August 1992.  “Pairwise and Many-Body Contributions to Potentials in Helium Clusters.”  (poster)

15.  1992 Ohio State International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, OH, June 1992.  “Pairwise And Many-Body Contributions To Dispersion Interaction Potentials In Hen Clusters.”  (talk)

16.  1991 Midwest Theoretical Chemistry Conference, University of Southern Illinois, DeKalb, IL, May 1991.  “Polarization in Weak Clusters of Rare Gases.”  (poster)

17.  1991 Ohio State International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, OH, June 1991.  “Ab Initio And Model Studies Of Weakly Bonded Clusters Of Carbon Monoxide.”  (talk)

 

Professional Activities

Invited Session Chair, Physical Organic Gordon Conference, 2009

Arnold O. and Mabel Beckman Foundation Scholar Advisory Committee 2008

National Science Foundation – panel reviewer, 2008

National Institute of Health – panel reviewer, 2007

External Reviewer, Macalester College, Department of Chemistry, 2005

External Reviewer, Ithaca College, Department of Chemistry, 2005

Panel Chair and reviewer, National Science Foundation Course Curriculum and Laboratory Improvement Program, 2004

Associate Member, American Chemical Society Women Chemists Committee, 2001 - 2003

Workshop Participant, National Science Foundation Undergraduate Research Centers, 2003

Panel reviewer, National Science Foundation Course Curriculum and Laboratory Improvement Program, 2003

Panel reviewer, Merck/AAAS Summer Undergraduate Research Program, 2000

Referee, ACS Petroleum Research Fund, Type G, B and AC

Referee, Research Corporation

Referee, National Science Foundation: Theoretical and Computational Chemistry, MCB-Cellular Systems, CAREER, CRIF:MU and RUI programs

Referee, Council on Undergraduate Research (CUR) Summer Undergraduate Fellow Program, 2000

Referee, ACS Women Chemists Committee Travel Awards 2001 - 2003

Reviewer, Journal of the American Chemical Society

Reviewer, Journal of Physical Chemistry