Newsletter of the Cincinnati Section

of the

American Chemical Society

Volume 35 (4)
January 1998

Senior EditorEdward Burton
Assistant EditorDianne Sod
LiaisonJulia Bedell
AdvertisingJackie Hoofring
Stuart Oehrle

CINTACS is published nine times a year (September through May) by the Cincinnati Section of the American Chemical Society in cooperation with the Oesper Collection in the History of Chemistry of the University of Cincinnati. All changes of address should be sent to Emel Yakali at Raymond Walters College, 9555 Plainfield Road, Cincinnati, OH 45236; 745-5686 or 745-5767 (FAX).

Every member is urged to send in their e-mail address. The message should consist of the e-mail address in the "From" area and the full name of the member in the "Subject" area of the message format. Send this information via e-mail to: ACS@UCRWCU.RWC.UC.EDU


The submission deadline for the next Newsletter (February 1998) is Wednesday, December 19, 1998. Deadline for the March 1998 issue is Wednesday, February 6, 1998.

Dr. Edward Burton
Procter & Gamble
P. O. Box 538707
Cincinnati, OH 45253.

Telephone: (513) 627-1494
FAX: (513) 627-1233


Dianne Sod

In This Issue ....



Wednesday, January 21
(Phoenix Hotel)
Student Affiliates Night, Joint with Iota Sigma Pi
Featured Speaker: Dr. Paul Bash, Argonne National Laoboratories, (Computational Chemistry)
Discussion Groups:
Wednesday, February 18
(Procter & Gamble, Health Care Research Center - Discovery)
Chemist of the Year Award
Featured Speaker: Awardee
Discussion Groups:
Wednesday, March 25
(Embassy Suites)
NCW Award Winners
Featured Speaker: Dr. R.G. Cooks, (Analytical Chemistry)
Discussion Groups:


Dr. Paul Bash
Argonne National Laboratory

Featured Speaker at the January Meeting

Paul A. Bash was born in Sparks, Nevada on September 27, 1952. He attended public schools in Sparks, Nevada, and received an A.B. in Biophysics at the University of California, Berkeley. He then entered the U.S. Navy, and spent five years as a Surface Line Officer serving on aircraft carriers and destroyers. In 1980, he entered graduate school in Biophysics at the University of California, Berkeley, receiving his Ph.D. in 1986 in the area of computational biophysics under the guidance of Peter Kollman and Robert Langridge at UCSF, where he developed and used free energy perturbation methods to study protein-ligand interactions. From 1987-1990 Dr. Bash was a Daymon-Runyon and Walter Winchell post-doctoral fellow at Harvard University working with Martin Karplus on the development of combined quantum and molecular mechanics methosds to study enzyme reaction mechanisms. Since that time, he has been a research scientist and group leader for computational biology at Argonne National Laboratory.


Computer Simulation of Enzyme Reactions

A methodology, which combines quantum and molecular mechanics (QM/MM) methods, will be described for the simulation of chemical reactions catalyzed by enzymes and other condensed phase reaction. An example will be presented for the calculation of the minimum energy surface and reaction pathway for the interconversion of malate and oxaloacetate by the enzyme malate dehydrogenase (MDH). A reaction mechanism for the proton and hydride transfers associated with the MDH mechanism is deduced from the topology of the calculated energy surface. The putative mechanism consists of (1) a sequential reaction with the proton transfer preceding the hydride transfer (malate to oxaloacetate direction), (2) the existence of two transition states with energy barriers of about 10 and 15 kcal/mol for the proton and hydride transfers, respectively, and (3) reactant (malate) and product (oxaloacetate) states that are nearly isoenergetic. Using computational methods, one may obtain insights into the details of chemical reactions in complex condensed phase systems that are difficult to obtain using traditional experimental methods alone.


From the Chair

I hope that all of you are looking forward to ACS activities in the New Year. We start with our joint meeting with Iota Sigma Pi on Wednesday, January 21, at the Phoenix Restaurant in downtown Cincinnati. This is also Student Affiliate Night. I urge all advisers of student affiliate groups to encourage student attendance that evening. our speaker will be Dr. Paul Bash of Argonne National Laboratory. Two discussion groups will precede dinner.

Thanks to Jim Hershberger for making the arrangements for our November meeting at Miami University and to Dan McLoughlin for hosting the December meeting at Xavier University. Both meetings were very successful with excellent speakers, both after dinner and for the discussion groups.

Congratulations to Jim Knittel for winning the $25 gift certificate to Joseph-Beth Bookstore. His was the winning entry randomly picked form the Short Course Surveys which were returned. Thanks to all who returned the survey.

Once again the section had a high level of participation in National Chemistry Week. Demonstrations were performed in every branch of the Hamilton County Public Library plus various other activities during the week. The efforts of all those who participated is appreciated with a special nod to our NCS Coordinators, Jody Mesarios and Chris Morrissey.

Bill Oliver
Department of Chemistry
Northern Kentucky University
Highland Heights, KY 41099




Call for Papers

30th Central Regional Meeting

May 27-29, 1998

Cleveland, OH

The Cleveland Section of the American Chemical Society invites you to present your work in the general sessions, symposia or poster sessions of the 30th Central Regional Meeting.

The general sessions and the symposia will reflect the leading edge of chemical research being fostered in the Greater Cleveland area and throughout the Central Region of the Midwest. The sessions will include invited and submitted papers. Papers reporting original data, techniques or processes are solicited.

Please Contact David Ewing, General Chair, for further information or submit abstracts directly to him at the address below. Please use standard ACS abstract format.

David Ewing
Department of Chemistry
John Carroll University
University Heights, OH 44118-2837

(216) 397-4241
(216) 397-3033 (FAX)

All sessions and the expositions will be held at the Renaissance Cleveland Hotel, close to the Great Lakes Science Center, the Rock and Roll Hall of Fame, the Flats and Jacobs Field-home of the Cleveland Indians.

Do not miss the opening Gala Kick-Off event to be held at the new Great Lakes Science Center. come and join us in the city of Rockefellers and Rock 'n Rollers.

Check out our Web Site:

ABSTRACT DEADLINE: January 26, 1998.


32nd Central Regional Meeting

Cincinnati, OH

In 2000, the Cincinnati Section will host the 32nd Central Regional Meeting. The last time the Section hosted the meeting was in 1992. The 1992 meeting was a enormous success with a total of 613 papers and posters and over 1500 official registrants. The success of the meeting was entirely attributable to the dedicated volunteer effort of over 100 of the Section's members.

The 32nd meeting offers the opportunity for the members of the Section to display their professional spirit once again. Volunteers are needed to serve as both chairs and members of the following committees:

Planning for the meeting must begin within the next few months making it critical to fill committee positions before the end of the calendar year. Anyone wishing to volunteer or with an interest in potentially chairing a technical session/symposium should contact Ray D'Alonzo, Meeting General Chair, by phone at 626-1977 or by email at as soon as possible.



Cincinnati, USA, July 12-17, 1998

Dear Colleague,

The Scientific Committees invite you to participate in the XIVth INTERNATIONAL CONFERENCE ON PHOSPHORUS CHEMISTRY to be held July 12-17, 1998 in Cincinnati, Ohio, USA. The Second Circular and Call for Papers is now available.

As in previous meetings, all aspects of phosphorus chemistry will be represented. However, our aim will be to give special emphasis to biomedical and industrial applications.

F. H. Ebetino,
Chairman (USA)
C. Degenhardt
C. McKenna, Program
Co-Chairman (USA)
H. Do
G. Bertrand (France)R. Fayter
G. M. Blackburn (UK)D. Francis
E. Breuer (Israel)K. Gibboney
S. Evans (USA)J. Hayes
M. Gallagher (Australia)J. Hershberger
G. Haegele (Germany)J. Knittel
A. I. Konovalov (Russia)D. McLoughlin
L. Maier (Switzerland)J. Nauss
J. P. Majoral (France)V. Nanaakkara
L. Markovsky (Ukraine)J. Niewhaner
M. Mikolajczyk (Poland)Y. Pan
T. Mastryukova (Russia)R. Parker
T. A. Modro (South Africa)R. Sunberg
B. Potter (UK)Y. Wang
M. Regitz (Germany)J. Wos
M. Yoshifuji (JapanL. Wu
C. Yuan (China)J. Amburgey
A. Ebrahimpour

To receive the second circular. please mail the following to:

XIVth ICPC, P.O.Box 140859, Cincinnati, Ohio 45250-0859, USA

or e-mail to:


FIRST NAME________________________

TITLE ( ) Prof. ( ) Dr. ( ) Mr. ( ) Ms.










___Please check here if you do not want your name/address published as a potential participant of the ICPC.

Receipt of further information and registration can also be accomplished bhrough the Web Home Page at

For additional questions please contact:

Dr. F. H. Ebetino
Procter & Gamble Pharmaceuticals
P. O Box 8006
Mason, Ohio

Telephone (513) 622-3630
Fax (513) 622-1195


This meeting is sponsored by the Cincinnati Section of the American Chemical Society. Multiple contributing organizations are currently acknowledged on the conference Web page and Second Circular.


To return to the local section page.

HTML version prepared on January 9, 1998 by Jeffrey.Nauss@UC.Edu.