From X-ray diffraction to molecular simulations: celebrating Professor Angelo Gavezzotti’s contributions to crystal science

Structural Chemistry 2026 Open access

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Authors: Simon N. Black, Toby J. Blundell, Marta Brocca, Amrita Chattopadhyay, Roger J. Davey, Amy V. Hall, Henry A. Holleb, Judith A. K. Howard, Zhao Jiang, Louis O. Jones, Jennifer J. Maunder, Natalie E. Pridmore
+7 more Jan Rzepa, Pietro Sacchi, Luca Sironi, Fragkoulis Theodosiou, Amy Woods-Ryan, Ross D Young, Aurora J. Cruz‐Cabeza
DOI: 10.1007/s11224-025-02683-4
Cited by: 1
References: 82

Abstract

Abstract Professor Angelo Gavezzotti’s scientific works have shaped the field of structural chemistry and inspired crystallographers and molecular modellers alike. To honour his legacy in this contribution, the Durham Molecular Crystals and Crystallisation (DuMoC 2 ) group (and friends) have reviewed his work with a touch of humour and enormous gratitude. After presenting a concise review of his scientific contributions to crystallography and molecular modelling, the Gavezzotti Structural Database (GSD) was compiled and compared to the Cambridge Structural Database (CSD). We then used Angelo’s PIXEL method to analyse some of the GSD crystal structures. Together, through the writing of this paper, we celebrate Angelo’s career.

Fields of Study & Subjects

Crystallography and molecular interactions Enzyme Structure and Function X-ray Diffraction in Crystallography

Publication details

Journal / source
Structural Chemistry
Publisher
Springer Science and Business Media LLC
Volume
37
Issue
3
Pages
1049–1061
Publication date
3 January 2026
Language
EN