Benjamin F. Gherman

Department of Chemistry

California State University, Sacramento

6000 J Street

Sacramento, CA 95819

Phone : (916) 278-6600

Fax : (916) 278-4986

Email : ghermanb@csus.edu

 

 

CURRENT EMPLOYMENT

• California State University, Sacramento.  Sacramento, California, 2006-present.

            · Assistant Professor, September 2006-present.

Classes Taught: General Chemistry I, Physical Chemistry Lecture I and II, Introduction to Physical Chemistry, Computational Chemistry.

Research Focus: Computational bioinorganic chemistry.

 

 

Education

• University of Minnesota (Twin Cities), Minneapolis, Minnesota, 2003-2006.

            · Post-doctoral associate, September 2003-July 2006.

Project Title: Modeling Oxygen Activation by Monocopper Enzyme Sites

• Columbia University, New York, New York, 1998-2003.

· Ph. D. Chemistry, October 2003.

Dissertation Title: Using Quantum Chemical and Mixed Quantum Chemical/ Molecular Mechanics Methods to Study Reaction Mechanisms in Enzymes

Advisor: Richard A. Friesner

· M. Phil. Chemistry, February 2002.

· M. A. Chemistry, October 1999.

• Carnegie Mellon University, Pittsburgh, Pennsylvania, 1994-1998.

            · B. S. Chemistry (with Computational Chemistry option), May 1998.

            · B. S. Mathematics, May 1998.

 

Professional Experience

                     

Research Experience

 

• Post-doctoral Research, Department of Chemistry, University of Minnesota (Twin Cities).

· September 2003 – July 2006.  Professor Christopher J. Cramer and Professor William B. Tolman, advisors. 

¨        Studied the catalytic mechanisms of the dopamine ß-monooxygenase (DßM) and peptidylglycine α-hydroxylating monooxygenase (PHM) enzymes by quantum chemical modeling of the active sites.  The effects of different coordination environments for the copper atoms on dioxygen activation and substrate hydroxylation are determined.  This work represents the first application of theoretical methods to model specific reaction mechanisms in these enzymes and will greatly increase understanding of the reaction chemistry of monocopper complexes in general.

¨        Modeled dioxygen activation and substrate hydroxylation in biomimetic monocopper complexes being developed in the Tolman group.  This work was carried out in conjunction with parallel experimental studies in the Tolman group.

¨        Mentored and collaborated with an undergraduate student as a part of these two projects, leading to publication (see #1 in publications).

• Graduate Research, Department of Chemistry, Columbia University.

· January 1999 – August 2003.  Professor Richard A. Friesner, advisor. 

¨        Based upon ab initio quantum chemical studies on a large-scale model, proposed for the first time complete and realistic catalytic cycles for dioxygen activation and methane hydroxylation by soluble methane monooxygenase, a metalloenzyme that is found in methanotrophic bacteria. Computational results were found to be fully consistent with and provide explanation for experimental data.  Further work on this system succeeded in explaining the different rates and kinetic isotopic effects seen in the reaction of methane monooxygenase with substituted methane substrates.

¨        Use of a novel mixed quantum mechanics/molecular mechanics method (QM/MM) to determine the origin of the different rates for the deacylation step in the hydrolysis of ß-lactam antibiotics performed by penicillin-binding proteins and class-C ß-lactamases.  This research played a role in understanding the differences in reactivity of the two enzymes towards ß-lactam antibiotics and contributed to an understanding of the mechanism of bacterial antibiotic resistance.

• Undergraduate Research, Department of Chemistry, Carnegie Mellon University.

· May 1995 - August 1995, May 1996 - August 1996, May 1997 - August 1997, January 1998 - May 1998.  Professor David Yaron, advisor. 

¨        Studied the electronics of conjugated polymers (in particular, polyacetylene) using semi-empirical quantum methods and developed C++ computer code to implement the semi-empirical INDO quantum chemical method.

 

Teaching Experience

 

• Course Assistant, Department of Chemistry, Columbia University.

· General Chemistry I and II, January 2000 - May 2001.  Aided in various aspects of the courses, including:

¨        maintaining the course web page

¨        assisting in exam preparations and administrations

¨        advising teaching assistants

¨        answering questions on the class electronic bulletin board

• Teaching Assistant, Department of Chemistry, Columbia University.

· August 1998 - December 1999.  Taught general chemistry I and II recitations.

• Teaching Assistant, Department of Mathematics, Carnegie Mellon University.

· August 1996 - May 1997.  Taught calculus I and II recitations.

 

Teaching Development

 

• Center for Teaching and Learning Services, University of Minnesota (Twin Cities).

· Preparing Future Faculty Program, letter of recognition and certificate of program participation, December 2005.

· “Practicum for Future Faculty” graduate course in the Preparing Future Faculty Program, September 2005 – December 2005.

¨        Designed to give opportunities to apply pedagogical theories and methods and to enhance understandings of the faculty role in higher education.  Includes a mentoring opportunity in which participants teach three class sessions and explore the faculty role with the guidance of a faculty mentor (at Augsburg College, Minneapolis, MN under Prof. Arlin Gyberg, Chemistry Dept.). 

· “Using Electronic Discussions” workshop, April 2005.

¨        Included topics such as asynchronous (threaded) online discussions and the ways they may be used in face-to-face classes.

· “PowerPoint Reconsidered” workshop, March 2005.

¨        Included topics such as common problems when teaching with PowerPoint and pedagogically sound ways use to this presentation technology.

· “Teaching in Higher Education” graduate course in the Preparing Future Faculty Program, September 2004 – December 2004.

¨        Included topics such as active learning strategies, educational theory and practice, diversity of learners, and course and curriculum design.  Designed with overall goal of training responsive and reflective teachers.

· Preparing Future Faculty Retreat, May 2004

¨        Included workshops on “E-tivities: Engaging Students with Technology” and “Presenting Content: Lively & Practical Approaches”

• Graduate School of Arts and Sciences, Columbia University.

· Teaching Program Workshop, October 2001.  “Teaching: Course Web Pages and Courseworks”

 

Awards

• California State University, Sacramento research and creativity award, 2009.

• California State University, Sacramento pedagogy enhancement award, 2009.

• California State University, Sacramento probationary faculty development grant, 2008.

• California State University, Sacramento College of Natural Sciences and Mathematics, summer project grant, 2008.

• California State University, Sacramento research and creativity award, 2008.

• California State University, Sacramento pedagogy enhancement award, 2008.

• Wiley-International Journal of Quantum Chemistry Young Investigator Award, 2008.

• California State University, Sacramento University Enterprises, Inc., faculty professional development award, 2008.

• California State University CSUPERB faculty travel grant (twice), 2008.

• Developmental project allocation (title: “Using Mixed Quantum Mechanics/Molecular Mechanics Calculations to Assess the Effects of Mutations on the Catalytic Activity of Peptide Deformylase”) of 24,000 service units from the National Center for Supercomputing Applications (NCSA), 2007-2008.

• NIH National Research Service Award Post-doctoral Fellowship, titled “Modeling Oxygen Activation by Monocopper Enzyme Sites,” 2003-2006.

• NIH Biophysics Training Grant, Columbia University, 2001-2003.

• Jack Miller Award for graduate teaching, Columbia University, 2000.

• U.S. Department of Defense National Defense Science and Engineering Graduate Fellowship, Columbia University, 1998-2001.

• Member Phi Beta Kappa Honor Society, Carnegie Mellon University, 1998.

• College awardee of the Society of Analytical Chemists of Pittsburgh, Carnegie Mellon University, 1998.

• Lubrizol scholarship for chemistry majors, Carnegie Mellon University, 1997.

• Warner Prize for sophomore chemistry majors, Carnegie Mellon University, 1996.

• Member Phi Kappa Phi Honor Society, Carnegie Mellon University, 1996.

• Member Lambda-Sigma National Sophomore Honor Society, Carnegie Mellon University, 1995 and Hall of Fame member, 1996.

• University scholarship, Carnegie Mellon University, 1995-1998.

• Dean’s high honor list, Carnegie Mellon University, all four academic years 1994-1998.

 

 

Publications

1.      B. F. Gherman and C. J. Cramer.  “Quantum Chemical Studies of Molecules Incorporating a Cu2O22+ Core.”  Coord. Chem. Rev., 253, 723-753 (2009). (PDF).

2.      A. H. Winter, D. E. Falvey, C. J. Cramer, B. F. Gherman.  “Benzylic Cations with Triplet Ground States: Computational Studies of Aryl Carbenium Ions, Silylenium Ions, Nitrenium Ions and Oxenium Ions Substituted with meta Pi Donors.”  J. Am. Chem. Soc., 129, 10113-10119 (2007).  (PDF, Supp Info)

3.      N. E. Schultz, B. F. Gherman, C. J. Cramer, D. G. Truhlar.  “PdnCO (n = 1,2): Accurate ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling.” J. Phys. Chem. B  110, 24030-24046 (2006).  (PDF, Supp Info)

4.      L. R. M. Hill, B. F. Gherman, N. W. Aboelella, C. J. Cramer, W. B. Tolman.  “Electronic Tuning of b-Diketiminate Ligands with Fluorinated Substituents: Effects on the O2-Reactivity of Mononuclear Cu(I) Complexes.”  Dalton Trans. 4944-4953 (2006).  (PDF, Supp Info)

5.      D. E. Heppner, B. F. Gherman, W. B. Tolman, C. J. Cramer.  “Can an Ancillary Ligand Lead to a Thermodynamically Stable End-on 1:1 Cu-O2 Adduct Supported by a β-Diketiminate Ligand?”  Dalton Trans. 4773-4782 (2006).  (PDF, Supp Info)

6.      B. F. Gherman, W. B. Tolman, C. J. Cramer.  “Characterization of the Structure and Reactivity of Monocopper-Oxygen Complexes Supported by β-Diketiminate and Anilido-Imine Ligands.”  J. Comput. Chem. 27, 1950-1961 (2006).  (PDF, Supp Info)

7.      N. W. Aboelella, B. F. Gherman, L. M. Hill, J. T. York, N. Holm, V. G. Young, Jr., C. J. Cramer, W. B. Tolman.  “Effects of Thioether Substituents on the O2 Reactivity of β-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine Ligand in Copper Monooxygenases.”  J. Am. Chem. Soc. 128, 3345-3358 (2006).  (PDF, Supp Info)

8.      B. F. Gherman, D. E. Heppner, W. B. Tolman, C. J. Cramer.  “Models for Dioxygen Activation by the CuB Site of DβM and PHM.”  J. Biol. Inorg. Chem. 11, 197-205 (2006).  (PDF, Supp Info)

9.      C. R. Kinsinger, B. F. Gherman, L. Gagliardi, C. J. Cramer.  “How Useful Are Vibrational Frequencies of Isotopomeric O2 Fragments for Assessing Local Symmetry? Some Simple Systems and the Vexing Case of a Galactose Oxidase Model.”  J. Biol. Inorg. Chem.  10, 778-789 (2005).  (PDF, Supp Info)

10.  A. M. Reynolds, B. F. Gherman, C. J. Cramer, W. B. Tolman.  “Characterization of a 1:1 Cu/O2 Adduct Supported by an Anilido-Imine Ligand.”  Inorg. Chem.  44, 6989-6997 (2005).  (PDF, Supp Info)

11.  N.W. Aboelella, W. W. Brennessel, V. G. Young, Jr., S. Kryatov, E. Rybak-Akimova, R. Sarangi, E. I. Solomon, B. F. Gherman, C. J. Cramer, and W. B. Tolman.  “Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu/O2 Adducts.”  J. Am. Chem. Soc. 126, 16896-16911 (2004).  (PDF, Supp Info)

12.  B. F. Gherman and C. J. Cramer.  “Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O2 with Cu.”  Inorg. Chem.  43, 7281-7283 (2004).  (PDF, Supp Info)

13.  B. F. Gherman, S. J. Lippard, and R. A. Friesner.  “Substrate hydroxylation in methane monooxygenase: quantitative modeling via mixed quantum mechanics/molecular mechanics techniques.”  J. Am. Chem. Soc. 127, 1025-1037 (2005).  (PDF, Supp Info)

14.  B. F. Gherman, S. Goldberg, V. W. Cornish, and R. A. Friesner.  “Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Study of the Deacylation Reaction in a Penicillin Binding Protein (PBP) Versus in a Class C β-Lactamase.” J. Am. Chem. Soc. 126, 7652-7664 (2004).  (PDF, Supp Info)

15.  B. F. Gherman, M.-H. Baik, S. J. Lippard, and R. A. Friesner.  “Dioxygen activation in methane monooxygenase: a theoretical study.”  J. Am. Chem. Soc. 126, 2978-2990 (2004).  (PDF, Supp Info)

16.  R. A. Friesner, M.-H. Baik, V. Guallar, B. F. Gherman, M. Wirstam, R. B. Murphy, and S. J. Lippard.  “How iron-containing proteins control dioxygen chemistry: a detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations.”  Coord. Chem. Rev.  238-239, 267-290 (2003).  (PDF)

17.  M.-H. Baik, B. F. Gherman, R. A. Friesner, and S. J. Lippard.  “Hydroxylation of methane by non-heme diiron enzymes.  A molecular orbital analysis of C–H bond activation by reactive intermediate Q.”  J. Am. Chem. Soc.  124, 14608-14615 (2002).   (PDF)

18.  V. Guallar, B. F. Gherman, S. J. Lippard, and R. A. Friesner.  “Quantum chemical studies of methane monooxygenase: comparison with P450.”  Curr. Opin. Chem. Biol.  6, 236-242 (2002).  (PDF)

19.  V. Guallar, B. F. Gherman, W. H. Miller, S. J. Lippard, and R. A. Friesner.  “Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase.”  J. Am. Chem. Soc.  124, 3377-3384 (2002).  (PDF)

20.  B. F. Gherman, B. D. Dunietz, D. A. Whittington, S.J. Lippard, and R. A. Friesner.  “Activation of the C-H bond of methane by intermediate Q of methane monooxygenase: a theoretical study.”  J. Am. Chem. Soc. 123, 3836-3837 (2001).  (PDF, Supp Info)

21.  B. F. Gherman, R. A. Friesner, T.-H. Wong, Z. Min, and R. Bersohn.  “Photodissociation of acetaldehyde: the CH4 + CO channel.”  J. Chem. Phys. 114, 6128-6133 (2001).  (PDF)

22.  I. Ivanov, B. F. Gherman, and D. Yaron.  “Comparison of the INDO band structures of polyacetylene, polythiophene, polyfuran, and polypyrrole.” Synthetic Metals 116, 111-114 (2001).  (PDF)

23.  E. Moore, B. F. Gherman, and D. Yaron.  “Coulomb screening and exciton binding energies in conjugated polymers.”  J. Chem. Phys. 106, 4216-4227 (1997).  (PDF)

24.  D. Yaron, E. Moore, and B. F. Gherman. “Models of electron-hole screening and exciton binding in conjugated polymers.” Materials Research Society Symposium Proceedings 413, 541-546 (1996).  

 

Presentations

(presenter underlined; undergraduate students denoted with asterisk)

1.      N. Korovina*, B. F. Gherman, J. D. Spence.  “Synthesis and photoreactivity of 1,2-bis(naphthalene-1-ylethynyl)benzene: A combined experimental and computational investigation.”  (poster) 21st Annual Undergraduate American Chemical Society Research Conference for Northern California; Moraga, California; May 2009.

2.      A. E. Zamora*, B. F. Gherman.  “Computational Study of the Effects of the Hydrogen Bonding Protein Environment on the Enzymatic Mechanism of Eubacterial Peptide Deformylase.”  (poster) 21st Annual Undergraduate American Chemical Society Research Conference for Northern California; Moraga, California; May 2009.

3.      V. A. Mendiola*, K. England*, H. Kaur*, S. B. Bateni*, A. R. Mitchell*, A. T. Galatti*, M. H. Vu*, B. F. Gherman, J. A. Miranda.  “Prediction of Reduction Potentials from Electron Affinities for Metal-Salens:  A Dual Experimental / Computational Approach.” (poster) 21st Annual Undergraduate American Chemical Society Research Conference for Northern California; Moraga, California; May 2009.

4.      T. C. Hatcher III*, A. E. Zamora*, B. F. Gherman.  “Computational Study of the Enzymatic Mechanism of Eubacterial Peptide Deformylase via Functionalization of a Biomimetic Ligand.”  (poster) 21st  California State University Biotechnology Symposium; Los Angeles, California; January 2009. 

5.      T. C. Hatcher III*, A. E. Zamora*, B. F. Gherman.  “Computational Study of the Enzymatic Mechanism of Eubacterial Peptide Deformylase via Functionalization of a Biomimetic Ligand.”  (poster) 42nd Western Regional Meeting of the American Chemical Society; Las Vegas, Nevada; September 2008. 

6.      K. England*, H. Kaur*, A. R. Mitchell*, A. T. Galatti*, M. H. Vu*, B. F. Gherman, J. A. Miranda.  “Prediction of Reduction Potentials from Electron Affinities for Metal-Salens: A Dual Experimental/Computational Approach.”  (poster) 42nd Western Regional Meeting of the American Chemical Society; Las Vegas, Nevada; September 2008. 

7.      M. F. Brown*, T. C. Hatcher III*, B. F. Gherman.  “DFT Study of a Biomimetic Model for the Metalloenzyme Peptide Deformylase: Is the Identity of the Metal Center Significant?”  236th American Chemical Society National Meeting; Philadelphia, Pennsylvania; August 2008.

8.      T. C. Hatcher III*, B. F. Gherman.  “Computational Study of the Enzymatic Mechanism of Eubacterial Peptide Deformylase via Functionalization of a Biomimetic Ligand.”  (poster) 20th Annual Undergraduate American Chemical Society Research Conference for Northern California; Santa Clara, California; May 2008. 

9.      K. England*, H. Kaur*, A. R. Mitchell*, B. F. Gherman, J. A. Miranda.  “Prediction of Reduction Potentials from Electron Affinities for Metal-Salens: A Dual Experimental/Computational Approach.”  (poster) 20th Annual Undergraduate American Chemical Society Research Conference for Northern California; Santa Clara, California; May 2008. 

10.  B. F. Gherman.  “DFT Study of a Biomimetic Model for the Metalloenzyme Peptide Deformylase: Is the Identity of the Metal Center Significant?”  Shasta College; Redding, CA; April 2008.

11.  B. F. Gherman.  “DFT Study of a Biomimetic Model for the Metalloenzyme Peptide Deformylase: Is the Identity of the Metal Center Significant?”  48th Sanibel Symposium; St. Simons Island, GA; February 2008.

12.  M. F. Brown*, B. F. Gherman.  “DFT Computational Study of a Biomimetic Model for the Metalloenzyme Peptide Deformylase.”  (poster) 20th California State University Biotechnology Symposium; Oakland, California; January 2008.

13.  K. England*, H. Kaur*, A. R. Mitchell*, B. F. Gherman, J. A. Miranda.  “Prediction of Reduction Potentials from Electron Affinities for Metal-Salens: A Dual Experimental/Computational Approach.”  (poster) 20th California State University Biotechnology Symposium; Oakland, California; January 2008. 

14.  B. F. Gherman.  “DFT Computational Study of a Biomimetic Model for the Metalloenzyme Peptide Deformylase.”  California State University, Chico; Chico, CA; October 2007.

15.  M. F. Brown*, B. F. Gherman.  “DFT Computational Study of a Biomimetic Model for the Metalloenzyme Peptide Deformylase.”  (poster) Symposium on Learning and Industry Targeting Computational Chemistry Opportunities (Sylicco.07); University of California, Davis; Davis, California; July 2007.  **awarded best ab initio molecular modeling poster.

16.  M. F. Brown*, B. F. Gherman.  “DFT Computational Study of a Biomimetic Model for the Metalloenzyme Peptide Deformylase.”  (poster) Nineteenth Annual Undergraduate American Chemical Society Research Conference for Northern California; Rohnert Park, California; May 2007.

17.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Evolution of Biomimetic Ligands for Modeling Dioxygen Activation at Monocopper Enzyme Sites.”  (poster) Twelfth International Congress of Quantum Chemistry; Kyoto, Japan; May 2006.

18.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Computational Modeling of Catalysis in Monocopper Enzymes: Dopamine β-Monooxygenase and Peptidylglycine α-Hydroxylating Monooxygenase.”  Metalloprotein Interest Group; University of Minnesota; Minneapolis, Minnesota; March 2006.

19.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Modeling Dioxygen Activation and Substrate Hydroxylation at Monocopper Enzyme Sites.”  (poster) Special Workshop on Theoretical and Computational Bridges: from Molecular Quantum Behavior to Biological Simulation; Indianapolis, Indiana; October 2005.

20.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Modeling Dioxygen Activation and Substrate Hydroxylation at Monocopper Enzyme Sites.”  (poster)  Twelfth International Conference on Biological Inorganic Chemistry; Ann Arbor, Michigan; August 2005.

21.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Modeling Dioxygen Activation and Substrate Hydroxylation at Monocopper Enzyme Sites.”  (poster)  Fifth Congress of the International Society for Theoretical Chemical Physics; New Orleans, Louisiana; July 2005.

22.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Modeling Dioxygen Activation by Biomimetic Cu(I) Complexes using DFT and CASPT2 Methods.”  University of Minnesota Waves & Beams seminar; Minneapolis, Minnesota; March 2005.

23.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Modeling Dioxygen Activation at Monocopper Enzyme Sites.” (poster) Computational Chemical Dynamics symposium; University of Minnesota and Minnesota Supercomputer Institute; Minneapolis, Minnesota; October 2004.

24.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Modeling Dioxygen Activation at Monocopper Enzyme Sites.” (poster) International Society of Quantum Biology and Pharmocology (ISQBP) President’s Meeting; Como, Italy; June 2004.

25.  B. F. Gherman, W. B. Tolman, and C. J. Cramer.  “Modeling 1:1 Adducts of O2 with Cu.”  Indiana University inorganic seminar; Bloomington, Indiana; March 2004.

26.  B. F. Gherman, S. J. Lippard, and R. A Friesner.  “Substrate Hydroxylation in Methane Monooxygenase: Modeling via Quantum and Mixed Quantum/Molecular Mechanics Techniques.”  Metalloprotein Interest Group; University of Minnesota; Minneapolis, Minnesota; January 2004.

27.  B. F. Gherman, S. J. Lippard, and R. A Friesner.  “The Methane Monooxygenase Catalytic Cycle: Dioxygen Activation and Methane Hydroxylation.” (poster) Graduate Students in Chemistry in the Greater New York Metropolitan Area Poster Session; New York, New York; February 2003.

28.  B. F. Gherman and R. A. Friesner.  “The Methane Monooxygenase Catalytic Cycle: Dioxygen Activation.” 2002 Columbia University Biophysics Retreat; New York, New York; September 2002.

29.  B. F. Gherman and R. A. Friesner.  “A Theoretical Study of the Methane Monooxygenase (MMO) Catalytic Cycle.” (poster) 2001 Columbia University Biophysics Retreat; New York, New York; June 2001.

 

Affiliations

1.      Member of American Chemical Society since 1999.

2.      Member of Council on Undergraduate Research since 2002.

3.      Member of International Society of Quantum Biology and Pharmocology, 2004-2006.

4.      Member of Society of Biological Inorganic Chemistry since 2005.