Department of Chemistry

Murray-Rust Research Group

Publications 1981-2000

Articles which are Open or otherwise free to access/download (without registration, subscription or payment) are marked thus: FREE!

N.B. Murray-Rust group members highlighted in bold.



Publications 2011 onwards
Publications 2001-2010
Publications 1980 and earlier



A universal approach to web-based chemistry using XML and CML

Authors: Peter Murray-Rust - Henry Rzepa - Michael Wright - Stephen Zara

Journal: Chem. Commun., 2000, 16, pp. 1471-1472

DOI: 10.1039/B002483J




Chemical markup, XML, and the Worldwide Web. 1. Basic principles

Authors: Peter Murray-Rust - Henry Rzepa

Journal: J. Chem. Inf. Comput. Sci., 1999, 39(6), pp. 928-942

DOI: 10.1021/ci990052b





FREE! The globalization of crystallographic knowledge

Author: Peter Murray-Rust

Journal: Acta Cryst., 1998, D54(6, No. 1), pp. 1065-1070

DOI: 10.1107/S0907444998009366


The application of chemical Multipurpose Internet Mail Extensions (chemical MIME) Internet standards to electronic mail and World Wide Web information exchange

Authors: Henry Rzepa - Peter Murray-Rust - B. Whitaker

Journal: J. Chem. Inf. Comput. Sci., 1998, 38(6), pp. 976-982

DOI: 10.1021/ci9803233


The complete chemical E-publication

Author: Peter Murray-Rust

Journal: Abstracts of Papers of the American Chemical Society, 1998, 216(Part 1), pp. U530-U530 Meeting Abstract: 033-CINF


Chemical Markup Language

Author: Peter Murray-Rust

Book: Electronic communication technologies. techniques and technologies for the 21st century, 1998, Ed M. Mitchard, Interpharm Press, Buffalo Grove, Ill. ISBN: 1574910698.



FREE! The World-Wide Web as a chemical information tool

Authors: Peter Murray-Rust - Henry Rzepa - Benjamin Whitaker

Journal: Chem. Soc. Rev., 1997, 26(1), pp. 1-10

DOI: 10.1039/CS9972600001


JUMBO: An Object-based XML Browser

Author: Peter Murray-Rust

Journal: World Wide Web Journal, 1997, 2(4), pp. 197-206


Chemical Markup Language: A Simple Introduction to Structured Documents

Author: Peter Murray-Rust

Journal: World Wide Web Journal, 1997, 2(4), pp. 135-147


The Chemical MIME Project

Authors: H. S. Rzepa - P. Murray-Rust - B. J. Whitaker

Journal: Chem. Intl., 1997, 19, 17.




The Case for Content Integrity in Electronic Chemistry Journals: The CLIC Project

Authors: D. James - B. J. Whitaker - C. Hildyard - H. S. Rzepa - O. Casher - J. M. Goodman - D. Riddick - P. Murray-Rust

Journal: New Review of Information Networking, 1996, pp. 61-70

ISSN: 1361-4576


A Molecular Hyperglossary: Organic Molecular information in Hypermedia Form

Authors: C. Leach - P. Murray-Rust - H. S. Rzepa

Publication: Electronic Conference on Trends in Organic Chemistry (ECTOC-1), Eds. H. S. Rzepa, J. M. Goodman and C. Leach (CD-ROM), Royal Society of Chemistry publications, 1996.

ISBN: 0 85404 899 5


Publishing Chemistry on the Internet

Authors: S. M. Bachrach - P. Murray-Rust - H. S. Rzepa - B. J. Whitaker,

Journal: Network Sci. [Electronic Publication], 1996, 2(3).


The Chemical MIME Project: a working example.

Authors: Henry S. Rzepa - Wyn Locke - Peter Murray-Rust - Benjamin Whitaker

Publication: 5th International Conference on Perspectives On Protein Engineering, Montpellier, 1996, Paper No. 19.

ISBN: 0952901501 (CD-ROM)




Hyperactive molecules and the World-Wide-Web information system

Authors: Omer Casher - Gudge K. Chandramohan - Martin J. Hargreaves - Christopher Leach - Peter Murray-Rust - Henry S. Rzepa - Roger Sayle - Benjamin J. Whitaker

Journal: J. Chem. Soc., Perkin Trans. 2, 1995, 1, pp. 7-11

DOI: 10.1039/P29950000007


Chemical Markup Language

Authors: P. Murray-Rust - C. Leach - H.S. Rzepa

Journal: Abstr. Pap. Am. Chem. Soc., 1995, 210, 40-COMP Part 1.




X-ray Crystallographic Studies of a Series of Penicillin-Derived Asymmetric Inhibitors of HIV-1 Protease

Authors: Harren Jhoti - Onkar M. P. Singh - Malcolm P. Weir - Robert Cooke - Peter Murray-Rust - Alan Wonacott

Journal: Biochemistry, 1994, 33(28), pp. 8417–8427

DOI: 10.1021/bi00194a005


Bioinformatics and drug discovery

Author: Peter Murray-Rust

Journal: Current Opinion in Biotechnology, 1994, 5(6), pp. 648-653

DOI: 10.1016/0958-1669(94)90089-2




Model structures and action of interleukin 1 and its antagonist

Authors: Thomas J. Oldfield - Peter Murray-Rust - Roderick E. Hubbard

Journal: Protein Eng., 1993, 6(8), pp. 865-871

DOI: 10.1093/protein/6.8.865


A series of penicillin-derived C2-symmetric inhibitors of HIV-1 proteinase: structural and modeling studies

Authors: Alan Wonacott - Robert Cooke - Fiona R. Hayes - Michael M. Hann - Harren Jhoti - Peter McMeekin - Anil Mistry - Peter Murray-Rust - Onkar M. P. Singh - Malcolm P. Weir

Journal: J. Med. Chem., 1993, 36(21), pp. 3113–3119

DOI: 10.1021/jm00073a010


The stereochemistry of the recognition of nitrogen-containing heterocycles by hydrogen bonding and by metal ions

Authors: A.B. Carrell - L. Shimoni - C.J. Carrell - C.W. Bock - Peter Murray-Rust - J.P. Glusker

Journal: Receptor, 1993, 3(1), pp. 57-76




The solution structure of echistatin: evidence for disulphide bond rearrangement in homologous snake toxins

Authors: Robert M. Cooke - Brian G. Carter - Peter Murray-Rust - Michael J. Hartshorn - Pawel Herzyk - Roderick E. Hubbard

Journal: Protein Eng., 1992, 5(6), pp. 473-477

DOI: 10.1093/protein/5.6.473




FREE! Nuclear magnetic resonance studies of the snake toxin echistatin

Authors: Robert M. Cooke - Brian G. Carter - David M. A. Martin - Malcolm P. Weir

Journal: Eur. J. Biochem., 1991, 202(2), pp. 323–328

DOI: 10.1111/j.1432-1033.1991.tb16379.x



Protein Engineering and Design

Authors: T.L. Blundell - G. Elliott - S.P. Gardner - T. Hubbard - S. Islam - M. Johnson - D. Mantafounis - Peter Murray-Rust - J. Overington - J. E. Pitts - A. Sali - B. L. Sibanda - J. Singh - M.J.E. Sternberg - M.J. Sutcliffe - J.M. Thornton - P. Travers

Journal: Phil. Trans. R. Soc. Lond. B Biol. Sci., 1989, 324(1224), pp. 447-60

DOI: 10.1098/rstb.1989.0059




Determination of the major solution conformation of tyrocidine A, using molecular mechanics energy minimization and NMR-derived distance and torsion angle constraints

Author: Alan P. Tonge - Peter Murray-Rust - William A. Gibbons - Lesley K. McLachlan

Journal: J. Comput. Chem., 1988, 9(5), pp. 522-538

DOI: 10.1002/jcc.540090511


A protein sequence/structure database

Authors: D. Akrigg - A.J. Bleasby - N.I.M. Dix - J.B.C. Findlay - A.C.T. North - D. Parry-Smith - J.C. Wootton - T.L. Blundell - S.P. Gardner - F. Hayes - S. Islam - M.J.E. Sternberg - J.M. Thornton - I.J. Tickle - Peter Murray-Rust

Journal: Nature, 1988, 335, pp. 745-746

DOI: 10.1038/335745a0




Conformational variability of corrins. Some methods of analysis

Authors: Virginia B. Pett - Michael N. Liebman - Peter Murray-Rust - Kamla Prasad - Jenny P. Glusker

Journal: J. Am. Chem. Soc., 1987, 109(11), pp. 3207–3215

DOI: 10.1021/ja00245a004




Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond

Authors: N. Ramasubbu - R. Parthasarathy - Peter Murray-Rust

Journal: J. Am. Chem. Soc., 1986, 108(15), pp. 4308–4314

DOI: 10.1021/ja00275a012




Computer analysis of molecular geometry. Part VII: the identification of chemical fragments in the Cambridge Structural Data file

Authors: Peter Murray-Rust - J. Raftery

Journal: J. Mol. Graphics, 1985, 3(2), pp. 50-59

DOI: 10.1016/0263-7855(85)80004-7


Computer analysis of molecular geometry. Part VI: Classification of differences in conformation

Authors: Peter Murray-Rust - J. Raftery

Journal: J. Mol. Graphics, 1985, 3(2), pp. 50-59

DOI: 10.1016/0263-7855(85)80003-5


Introduction of pharmacophoric groups into polycyclic systems. Part 3. Amine derivatives of adamantane and diaza-adamantane

Authors: Peter W. Hickmott - Simon Wood - Peter Murray-Rust

Journal: J. Chem. Soc., Perkin Trans. 1, 1985, pp. 2033-2038

DOI: 10.1039/P19850002033




Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions

Authors: Peter Murray-Rust - Jenny Glusker

Journal: J. Am. Chem. Soc.', 1984, 106(4), pp. 1018–1025

DOI: 10.1021/ja00316a034


Mapping the atomic environment of functional groups: turning 3D scatter plots into pseudo-density contours

Authors: Richard E. Rosenfield Jr. - Stanley M. Swanson - Edgar F. Meyer Jr. - Horace L. Carrell - Peter Murray-Rust

Journal: J. Mol. Graphics, 1984, 2(2), pp. 43-46

DOI: 10.1016/0263-7855(84)80032-6


(R,R)-Labetalol hydrochloride: determination of the absolute configuration of the high-melting polymorph, C19H25N2O3+.Cl-

Authors: Peter Murray-Rust - Judith Murray-Rust - David Hartley - Peter Hallett - James Clifton

Journal: Acta Cryst., 1984, C40(4), pp. 825-828

DOI: 10.1107/S0108270184005862


An expeditious synthesis of 4-alkoxycarbonyl-5-hydroxy-1,2,3-triazoles: the crystal and molecular structure of the 2-thienylammonium salt of 5-hydroxy-4-methoxycarbonyl-1-(2-thienyl)-1,2,3-triazole

Authors: Peter Murray-Rust - James McManus - Sean P. Lennon - Alexander E.A. Porter - Josef A. Rechka

Journal: J. Chem. Soc., Perkin Trans. 1, 1984, pp. 713-716

DOI: 10.1039/P19840000713




Molecular geometry of substituted benzene derivatives. IV. Analysis of variance in monosubstituted benzene rings

Authors: Aldo Domenicano - Peter Murray-Rust - Alessandro Vaciago

Journal: Acta Cryst., 1983, B39(4), pp. 457-468

DOI: 10.1107/S0108768183002736


Intermolecular interactions of the carbon-fluorine bond: the crystallographic environment of fluorinated carboxylic acids and related structures

Authors: Peter Murray-Rust - William C. Stallings - Claire T. Monti - Robert K. Preston - Jenny P. Glusker

Journal: J. Am. Chem. Soc., 1983, 105(10), pp. 3206–3214

DOI: 10.1021/ja00348a041


The geometry of the thioester group and its implications for the chemistry of acyl coenzyme a

Authors: David E. Zacharias - Peter Murray-Rust - Robert M. Preston - Jenny P. Glusker

Journal: Arch. Biochem. Biophys., 1983, 222(1), pp. 22-34

DOI: 10.1016/0003-9861(83)90498-8


Some stereocontrolled ring-opening reactions of 6-substituted 2,3-epoxybicyclo[3.2.0]heptanes

Authors: Roger F. Newton - Derek P. Reynolds - Paul B. Kay - Timothy W. Wallace - Stanley M. Roberts - Robert C. Glen - Peter M. Murray-Rust

Journal: J. Chem. Soc., Perkin Trans. 1, 1983, pp. 675-681

DOI: 10.1039/P19830000675




Analysis of the atomic environment of quaternary ammonium groups in crystal structures, using computerized data retrieval and interactive graphics: modeling acetylcholine-receptor interactions

Authors: Richard E. Rosenfield Jr. - Peter Murray-Rust

Journal: J. Am. Chem. Soc., 1982, 104(20), pp. 5427–5430

DOI: 10.1021/ja00384a031


7-Isobutyl-5-methyl-2-phenylimidazo[5,1-f][1,2,4]triazin-4(3H)-one

Authors: Peter Murray-Rust - Judith Murray-Rust - Alexander W. Oxford

Journal: Acta Cryst., 1982, B38(10), pp. 2692-2693

DOI: 10.1107/S0567740882009637


10-Acetamido-4-methoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

Authors: Peter Murray-Rust - Judith Murray-Rust - David Middlemiss

Journal: Acta Cryst., 1982, B38(1), pp. 311-312

DOI: 10.1107/S056774088200274X


(S)-α-Methyl-N-(phenylmethyl)benzenepropanamine hydrochloride[(S)-N-benzyl-1-methyl-3-phenylpropylamine hydrochloride]: determination of absolute configuration

Authors: Peter Murray-Rust - Judith Murray-Rust - David Hartley - Jim Clifton

Journal: Acta Cryst., 1982, B38(1), pp. 306-308

DOI: 10.1107/S0567740882002726


3,4-Dihydro-2,5-dimethyl-7-propylimidazo[5,1-f][1,2,4]triazine

Authors: Peter Murray-Rust - Judith Murray-Rust - D.I.C. Scopes - Alexander W. Oxford

Journal: Acta Cryst., 1982, B38(10), pp. 2694-2695

DOI: 10.1107/S0567740882009649


Computer analysis of molecular geometry. V. Symmetry aspects of factor analysis

Author: Peter Murray-Rust

Journal: Acta Cryst., 1982, B38(11), pp. 2765-2771

DOI: 10.1107/S0567740882009911


Substituent effects and the in-plane distortion of aromatic rings: a group-theoretical approach

Author: Peter Murray-Rust

Journal: Acta Cryst., 1982, B38(11), pp. 2818-2825

DOI: 10.1107/S0567740882010036


7,8-endo-Epoxy-2-oxatricyclo[3.3.0.04,6]octan-3-one

Authors: Peter Murray-Rust - Robert C. Glen - Roger F. Newton - S.M. Ali

Journal: Acta Cryst., 1982, B38(10), pp. 2704-2707

DOI: 10.1107/S0567740882009698


3-exo-Methoxy-6,7-endo-epoxy-2-oxabicyclo[3.3.0]octane

Authors: Peter Murray-Rust - Robert C. Glen - Roger F. Newton

Journal: Acta Cryst., 1982, B38(10), pp. 2702-2704

DOI: 10.1107/S0567740882009686


(2S,3S)-2-exo-Bromo-3-endo-hydroxybicyclo[3.2.0]heptan-6-one

Authors: Peter Murray-Rust - Robert C. Glen - Roger F. Newton

Journal: Acta Cryst., 1982, B38(10), pp. 2700-2702

DOI: 10.1107/S0567740882009674


2,3-endo-Epoxybicyclo[3.2.0]heptan-6-one p-nitrophenylhydrazone

Authors: Peter Murray-Rust - Robert C. Glen - Roger F. Newton

Journal: Acta Cryst., 1982, B38(10), pp. 2698-2700

DOI: 10.1107/S0567740882009662


N-(6-endo-Methoxy-3-oxo-2-oxabicyclo[3.2.1]oct-8-yl)-N-methyl-p-toluenesulphonamide

Authors: Peter Murray-Rust - Robert C. Glen - Roger F. Newton

Journal: Acta Cryst., 1982, B38(10), pp. 2696-2698

DOI: 10.1107/S0567740882009650


Kinetics and mechanisms of formation of the di-endo protonated cryptand (2,1,1)H22+ including trapping and X-ray structure determination as its diperchlorate salt

Authors: Brian G. Cox - Judith Murray-Rust - Peter Murray-Rust - Nguyen van Truong - Hermann Schneider

Journal: J. Chem. Soc., Chem. Commun., 1982, pp. 377-379

DOI: 10.1039/C39820000377


Cyclization of γδ-unsaturated sulphenic acids to give thietan 1-oxide derivatives. Crystal structure of rel-(1R,2S,3R,4R)-3-hexyl-2-hydroxymethyl-4-methylthietan 1-oxide

Authors: D. Neville Jones - Timothy P. Kogan - Peter Murray-Rust - Judith Murray-Rust - Roger F. Newton

Journal: J. Chem. Soc., Perkin Trans. 1, 1982, pp. 1325-1332

DOI: 10.1039/P19820001325


Ring–chain tautomerism ‘frozen-out’ by crystal packing forces: 13C n.m.r. spectroscopy and the remarkable crystal structure of the bromohydrin of 7,7-dichlorobicyclo[3.2.0]heptan-6-one

Authors: Robert C. Glen - Peter Murray-Rust - Frank G. Riddell - Roger F. Newton - Paul B. Kay

Journal: J. Chem. Soc., Chem. Commun., 1982, pp. 25-26

DOI: 10.1039/C39820000025




FREE! Crystals, molecules and chemists

Author: Peter Murray-Rust

Journal: Acta Cryst., 1981, A37, p. C4


FREE! Flexibility of the porphyrin ring

Authors: Peter Murray-Rust - Christoph Kratky

Journal: Acta Cryst., 1981, A37, pp. C82-C83