Crystallography in the Chemistry Department 1968-1976

During this period, crystallography in the Chemistry Department included several major areas of study: structural studies of amino acids, structural studies of amino acids, an essential contribution to the important field of protein crystallography,1,2 determination of hydrogen atom positions, particularly in hydrogen-bonded compounds using neutron diffraction;3 determination of bonding electron density by a combination of neutron and x-ray diffraction studies;4 a study of the structures of complexes of transition metals;4,5 and a study of the structures of pentacoordinated and pentavalent group V (phosphorous and antimony) compounds.6 These major themes continued for the whole period, but the final years of Walter Hamilton's career foreshadowed the dramatic rise of protein crystallography and biologically-related structural studies represented by an increasing number of papers on the crystal structures of amino acids.1,2 The structural work on transition metal compounds grew into a twenty-year long collaboration with the University of Southern California on transition metal hydride complexes.5 In addition, the crystallography group in the Chemistry Department joined the laboratory computer revolution early to develop a rapid data collection device using a computer-controlled area detector, AESOP (Automatic Equi-inclination Spectrometer Operating in Parallel). AESOP was an ancestor of today's area detectors widely used for x-ray crystallography.

Walter Hamilton of the BNL Chemistry department started an early effort at what now would be called Bioinformatics. In collaboration with H. M. Berman of the Fox Chase Cancer Center and E. F. Meyer Jr. of Texas A&M, Hamilton started the multi-disciplinary effort called CRYSNET,7-9 focusing on cystallographic computing, networking and molecular visualization, and also started the Protein Data Bank (see below), the world-wide repository for 3D macromolecular structures. When Walter Hamilton died, both efforts continued under T. F. Koetzle.

During this period, the High Flux Beam Reactor (the HFBR) was a leading facility in the world for structural studies using neutron diffraction. The crystallography group developed, operated, and performed research on single-crystal diffraction instruments at the HFBR. These instruments were the premier single-crystal instruments in the world at that time.

In 1971, the combination of the explosion of protein crystallography and the burgeoning of methods,  techniques, and funding to perform structural studies on biological systems gave impetus to the founding of the Protein Data Bank (PDB10) within the BNL Chemistry Department, where it resided until the early 1990s. At its founding, the PDB was the repository for seven structures. In October, 2004 the PDB, now at Rutgers University, held 27,663 structures.

On January 23, 1973, the crystallography group, the Chemistry Department, and the scientific world suffered a great loss with the death at 41, of Walter C. Hamilton, the driving force behind crystallography in the Chemistry Department, and the Department's Deputy Chairman at the time of his death.

There are too many references to be really complete. The following are included as examples; apologies to those left out.

1. "Precision Neutron Diffraction Structure Determination of Protein and Nucleic Acid Components. I. Crystal and Molecular Structure of the Amino Acid L-alanine" M. S. Lehmann, T. F. Koetzle, W. C. Hamilton, J. Am. Chem. Soc. 94 2657 (1972).

2. "Precision Neutron Diffraction Structure Determination of Protein and Nucleic Acid Components. II. The Molecular and Crystal Structure of the Dipeptide Glycylglycine Hydrochloride Monohydrate" T.F. Koetzle, W.C. Hamilton and R. Parthasarathy, Acta. Cryst. B28 2083 (1972).

3. Hydrogen Bond Studies. LX. A single Crystal Neutron Diffraction Study of Trichloroacetic Acid Dimer" P.-G. Jnsson and W.C. Hamilton, J. Chem. Phys. 56 4433 (1972).

4. "Nature of the Metal-Hydrogen Bond in Transition Metal Hydrogen Complexes: Neutron and X-Ray Diffraction Studies of β-Pentacarbonylmanganese Hydride" S.J. LaPlaca, W.C. Hamilton, J.A. Ibers, and A. Davison, Inorg. Chem. 8 1928 (1969).

5. "X-Ray and Neutron Diffraction Studies on m-Hydrido-nonacarbonyl(nitrosyl)ditungsten [HW2(CO)9(NO)]: Evidence for a Closed Three-Center Metal-Hydrogen-Metal Bond" J.P. Olsen, T.F. Koetzle, S.W. Kirtley, L.C. Andrews, D.L. Tipton and R. Bau, J. Am. Chem. Soc. 96 6621 (1974).

6. "Crystal and Molecular Structures of pentacoordinated Group VA Compounds. II. 2,2,2-Triisopropoxy-4,5-(2,2-biphenyleno)-1,3,2-dioxaphospholene. Monoclinic" R.D. Spratley, W.C. Hamilton, J. Ladell, J. Am. Chem. Soc. 89 2272 (1967).

7. "CRYSNET, a Crystallographic Computing Network with Interactive Graphics Display"  E.F. Meyer Jr, C.N. Morimoto, J. Villarreal, H.M. Berman, H.L. Carrell, R.K. Stodola, T.F. Koetzle, L.C. Andrews, F.C. Bernstein, H.J. Bernstein, Fed. Proc., 33 2402 (1974)

8. "CRYSNET: A Network for Crystallographic Computing" T. F. Koetzle, L. C. Andrews, F. C. Bernstein, H. J. Bernstein, ACS Symposium Series 19, 1 (1975).

9. "CRYSNET A Network of Intelligent Remote Graphics Terminals" H. J. Bernstein, L. C. Andrews, H. M. Berman, F. C. Bernstein, G. H. Campbell, H. L. Carrell, H. B. Chiang, W. C. Hamilton, D. D. Jones, D. Klunk, T. F. Koetzle, E. F. Meyer Jr., C. N. Morimoto, S. Sevian, R. K. Stodola, M. M. Strongson, T. V. Willoughby, Second Annual AEC Scientific Computer Information Exchange Meeting, Proceedings of the Technical Program p. 149, Brookhaven National Laboratory Report #18803 (1974).

10. "The Protein Data Bank: A Computer-Based Archival File for Macromolecular Structures" F.C. Bernstein, T.F. Koetzle, G.J.Williams, E.F. Meyer Jr, M.D. Brice, J.R. Rodgers, O. Kennard, T. Shimanouchi, M. Tasumi,  J. Mol. Biol. 112 535 (1977).

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Last Modified: June 28, 2012