summary: shortage of compuational chemists

 Dear netters:
 In my original posting, I made the following answer/remarks to a question
 on the net:
 >        >Question for everyone?  Is there really a shortage of
 computational
 >        >chemists/chemists in general?
 >
 >And my answer is : there is an incredible shortage of computational
 >chemists in the chemical industry, all over the world.  In fact, it is
 >much worse in Europe and Japan. (So it is not only a green card issue)
 >
 >Many people even wonder HOW one becomes a computational chemist in the
 >pharmaceutical industry. Was one trained for that ? Some experimental
 >chemists even wonder: what is computational chemistry ? It certainly would
 >be interesting to hear about ways one can become a computational chemist
 >today for many young graduate students.  The only way I know is to
 >come from a lab that does some sort of molecular modeling or theoretical
 >chemistry , but usually the training one will get there will be narrower
 >than what will be needed to tackle drug design or protein engineering
 >problems for example, from a computation standpoint.  It certainly will
 >be a start though.
 >
 >Maybe a discussion on what should be the necessary training in academia
 >or engineering schools for computational chemistry would be of interest;
 >and how to make that field more central (should I also say reliable ?) in
 >industry.
 I have received quite a bit of mail about this posting, mostly questions
 from graduate students and young Ph.Ds. who would like to know how
 to "break-into" computational chemistry, as they put it (more than one
 used
 that word. It must be significant.).  Questions on how to write a resume
 to pass screening when looking for an industrial job, and when you have
 a purely theoretical background.  Questions on where are the "job
 openings"
 that I am talking about. Some requested background references for
 computational chemistry, to learn about applications.
 Most questions came from scientists with a theoretical background either
 in theoretical (quantum) chemistry, applied math and computer science
 who would like to "switch" to molecular modeling.
 First of all,  I must apologize to those who might have been mislead by my
 remarks, and are looking for a job in the immediate future.  In saying that
 there is a "shortage of computational chemists" in the chemical
 industry, I
 did not mean to say that there are a lot of job openings right now.  An
 obvious reason is the coming (?) health care system reform and the
 uncertainty it creates for pharmaceutical companies.  I just had in mind to
 stimulate a discussion on the role that computational chemists and
 computational chemistry plays in industry, and what training should be
 required for those who would like to "break into" that field.
 For those who asked what is industry looking for, just ask yourself what
 are these companies products, and you'll have your answer in broad terms.
 A drug company hiring a computational chemist will expect him/her to use
 state of the art computations to help designing drugs and/or protein
 structures (or other biopolymers) and properties. Knowing about SOFTWARE
 used in industry will tell you what computational techniques are used.
 Stop by these companies booths at shows to learn about them.  Ask them
 some litterature on products, look at their references. These programs
 are used also in academia (a lot of them come from academia), get access to
 them.
 The knowledge of protein structure should be considered as a must, if
 it is not already. For those looking for references, a very good primer
 is Dickerson & Geis's book.  It might be old but it's the best.  Have things
 changed anyway ?
 For those who want their resume to pass screening: it is clear that showing
 some knowledge of applications is necessary.  If you do not have any, get it.
 You can read textbooks (see hereafter), you can make connections with labs
 that do some applied modeling, it will allow you to see if you like that
 anyway.  If you want to know about hot topics, read Science and Nature,
 Academics and industrials work on the same problems, when you are talking
 about biological sciences, an example is AIDS (see the last Science issue !)
 They both would publish in these journals the hot stuff.
 Also I hate to say that, nothing draws more attention than the lab/university
 you come from, it is not really different than academia. If your resume shows
 applications, and your lab is known for techniques such as conformational
 search, molecular mechanics/dynamics, Poisson-Boltzmann Electrostatics,
 Free Energy calculations, Homology modeling, QSAR, Distance Geometry,
 molecular graphics,  etc..., there is a good chance you will be perceived
 as a good candidate.  For people with QM background, it really depends
 more on the specific job offering.  Certainly if your work involved
 essentially diatomic/triatomic molecules, chances are very small.  DFT
 techniques are certainly becoming more and more important though.  What I
 would suggest to people seriously interested in "switching" from a
 theoretical field to applications in the pharmaceutical industry, is to
 actually get a post-doc experience in a lab with some recognition in the
 fields mentioned.  I prefer not to mention any, but these are known.
 For those interested in method development, there are few pharmaceutical
 companies that will look for that, but the largest ones, or some special
 cases that have started on the basis of "rational drug design".
 On the other hand, molecular modeling software companies are normally
 the most likely to be interested, provided that you can and want to
 code (preferably in C). As far as I know, only Biosym performs basic
 research and basic method development among them though, as these relate
 to applications, usually in collaboration with pharmaceutical companies.
 Ben Burke from Agouron Pharmaceuticals (burke &$at$& tbone.agouron.com )
 suggested "that graduate students take Medicinal Chemistry
 curricula and complement that with additional courses (ugh) in
 a strong chemistry department (for areas like QM).
 This should help the student have a reasonable chemistry background,
 know what it takes to produce (in theory) a successful drug (eg ADME),
 and have practice modelling ligands and/or protein systems (in the
 "lab").  The additional course work helps them understand reaction
 surfaces, transiton states, and geometry-related questions.  They
 would even be on their way to generating necessary parameters, etc.
 Of course, the quality of the student will depend highly on the mentor
 as well as the student.  The ability to succinctly ask the right
 question is one that comes from a combination of training (your advisor's
 at first) and experience generated while working on your project.
 PS Some statistics training is useful for QSAR work."
 Gene Fleishman from Cray suggested " If your question really
 is:  What training do I get in computational chemistry to maximize my
 employmentin the pharmaceutical arena?  Then call up some pharmaceutical
 companies andask them about the experience and training of their
 computational chemistry staff and while your at it ask about summer
 internships and work/study programs".
 Frederick Ignatz-Hoover from Monsanto suggested to "Try J. Chem. Ed., Vol
 69, No 7, p. 533 (1992) for a start....", an article on a Molecular
 modeling teaching course at the Universite de Montreal by Hermann Dugas,
 which should give a good overview of common molecular modeling techniques
 of use in industry AND gives basic textbook references.
 Finally, I would add that apart from the leading companies, who are heavily
 committed to molecular modeling and have very talented modelers, there is a
 significant number of companies that did not invest fully in getting BOTH
 molecular modeling software and molecular modelers.  The efficiency of
 modeling is not due to the software alone.  But how many trained molecular
 modelers are they ?  When modeling is central and reliable in a company, is
 that due to the software, the science behind, or the scientist-user behind ?
 and to what extent ?  I'll let you think about it.
 For those who asked textbook references (more applications oriented), in
 addition
 to the those cited in the J. Chem Ed., 69(7), 1992 paper, I would add a few.
 It is not an exhaustive list but just a selection. There are plenty of
 good reviews out there as well (... maybe another time or somebody on the
 net could volunteer). Specially as one look in the future,
 the knowledge of protein structure and function is necessary. Is it
 necessary to say that biology is becoming a branch of chemistry.  So
 shouldn't "computational chemistry" include "computational
 biology" ?
 - "Reviews in Computational Chemistry"
    Lipkowitz & Boyd, eds. Vol. I,II,III
    VCH publishers: New York
 -  "Computer-Aided Drug Design, Methods and Applications",
    Thomas J Perun and C.L. Propst, Eds,
    Marcel Dekker, New York, 1989
 - " A Handbook of Computational Chemistry" - a practical guide to
 chemical
      structures and energy calculations, Tim Clark, John Wiley and Sons,
      New York, 1985.
 - "The structure and action of PROTEINS"
    Dickerson and Geis,
    W.A. Benjamin, Inc., 1969
 - "Protein Engineering"
    D.L. Oxender and C. F. Fox
    Alan R. Liss, Inc, 1987
 - "Proteins, A theoretical perspective of dynamics, Structure, and
 thermodynamics"
    Charles L. Brooks III, Martin Karplus,  B. Montgomery Pettitt, John Wiley,
 1988.
 - "Dynamics of proteins and nucleic acids" by J. Andrew McCammon
    and Stephen C. Harvey, Cambridge University Press, 1987.
 - "Prediction of protein structure and the principles of protein
 conformation"
    G. D. Fasman Ed.
    Plenum Press, New York, 1989
 - "Density Functional Methods in Chemistry"
    J. K. Labanowski, J. W. Andzelm,
    Springer-Verlag (New York : 1991)
 - "Ab Initio Molecular Orbital Theory",
    W. J. Hehre, L. Radom, P. v. R. Schleyer, J. A. Pople,
    Wiley-Interscience Publication (New York : 1986)
 I hope this helps.
 Philippe Youkharibache.
 youkha &$at$& biosym.com
 PS:  I'll ge gone until July 1.  So if you send me mail I will not be able
 to respond before then, and even then I'll probably have to trim out hundreds
 of messages.  That's the price to pay with E-mail !
 A few original e-mail messages follow:
 *******************************************************
 From Galen Gawboy (gawboy &$at$& sodium.mps.ohio-state.edu)
 >  Philippe,
 >
 >        >Question for everyone?  Is there really a shortage of
 computational
 >        >chemists/chemists in general?
 >
 >>And my answer is : there is an incredible shortage of computational
 >>chemists in the chemical industry, all over the world.  In fact, it is
 >>much worse in Europe and Japan. (So it is not only a green card issue)
 >
 >   As someone who is nearing completion of my PhD, and facing a grim
 >job market for post docs I find this heartening. I for one have absolutely
 >no idea what industry would look for in a computational chemist.
 >
 >   I looked in Chemical Engineering News recently and saw only 3 openings
 >for computational chemists. I have also heard from a head hunter that
 >personnell department types tend to throw out the theory resume's on the
 >grounds that they don't see the need to hire someone with
 "esoteric" skills
 >with the hope that that person would fit in to the "results
 oriented" R&D
 >that their company does.
 >So if there is huge shortage
 >of computational chemists where are the openings? How do we sidestep
 >the personnell "professionals"? What does industry look for?
 >
 >  Some practical advice of how to get past the resume' screeners and get
 word
 >to people who value the skills of computational chemists would be a valued
 >contribution to the list. For that matter identifying the types of companies
 >that value computational chemists would be of much use. I tried to have
 >an informal chat with a representative from a petroleum company to try to
 >guage what type of general studies their company would be interested in
 >to try to steer my research direction towards a more real world emphasis.
 >It turned out that her husband was their group computational chemist. He
 >has had no training in the field what so ever and seemed to winging it,( I
 >kept this opinion to myself), surprisingly she was quite hostile towards me.
 >
 >  Perhaps it is hard for computational chemists to break into industry
 because
 >attitudes like this permeate other companies. In other words they hire their
 >computational chemists from the ranks of their bench chemists and expect
 them
 >to pick some black box package and crunch out numbers. I have nothing
 against
 >black box packages, but I suspect that they would get more bang for their
 buck
 >if they went outside their company and hired somebody who knows how the
 black
 >box works.
 >
 >Gee, this was longer than I thought it would be. Sorry.
 >
 >-galen
 >
 *******************************************************
 From markb &$at$& orl.mmc.com
 From: burke &$at$& tbone.agouron.com (Ben Burke)
 From: "Frederick F. Ignatz-Hoover"
 <SN=Frederick_F+p_Ignatz-Hoover%SU=IGNATZ-HOOVER%GI=FREDERICK%IN=FF%Monsanto
 &$at$& mcimail.com
 Philippe Youkharibache, Ph.D.
 Biosym Technologies Inc.
 9685 Scranton Road
 San Diego, CA 92121
 tel: (619) 546 5562
 fax: (619) 458 0136
 e-mail: youkha &$at$& biosym.com