2020

Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral nevirapine as a case study

Rogeria Nunes Costa, Duane Choquesillo-Lazarte, Silvia Lucía Cuffini, Elna Pidcock, Lourdes Infantes, CrystEngComm, 2020, 22 7460, DOI: 10.1039/D0CE00948B

Identification of Non-Competitive Protein-Ligand Interactions for Structural Optimization

Andreas Tosstorff, Jason Cole, Robin Taylor, Seth F. Harris, Bernd Kuhn, J. Chem. Inf. Model., 2020, 60 6595-6611, DOI: 10.1021/acs.jcim.0c00858

Can solvated intermediates inform us about nucleation pathways? The case of β- p ABA

A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey, CrystEngComm, 2020, 22 7447, DOI: 10.1039/D0CE00970A

Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion

Birger Dittrich, Stephen Chan, Seth Wiggin, Joanna S. Stevens, Elna Pidcock, CrystEngComm, 2020, 22 7420-7431, DOI: 10.1039/D0CE00488J

MrPIXEL: Automated Execution of Pixel Calculations via the Mercury Interface

M. R. Reeves, P. A. Wood, S. Parsons, J. Appl. Crystallogr., 2020, 53 1154, DOI: 10.1107/S1600576720008444

Identifying and characterizing translationally modulated molecular crystal structures

Carolyn Pratt Brock, Robin Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2020, 76 630-642, DOI: 10.1107/S2052520620007891

sigma-hole interactions in small-molecule compounds containing divalent sulfur groups R1-S-R2

Albert S. Lundemba, Dikima D. Bibelayi, Peter A. Wood, Juliette Pradon, Zephyrin G. Yav, Acta Crystallogr. ,Sect. B:Struct. Sci. ,Cryst. Eng. and Mat., 2020, 76 707, DOI: 10.1107/S2052520620008598

Leading Edge Chemical Crystallography Service Provision and Its Impact

Simon Coles, Dave Allen, Simon Teat, Clare Tovee, Stephen Holgate, Structure and Bonding, 2020, 1, DOI: 10.1007/430_2020_63

Targeted classification of metal-organic frameworks in the Cambridge Structural Database (CSD)

Peyman Z. Moghadam, Aurelia Li, Xiao-Wei Liu, Shu-Dong Wang, Seth B. Wiggin, Peter A. Wood, David Fairen-Jimenez, Chemical Science, 2020, 11 8373, DOI: 10.1039/D0SC01297A

Enabling efficient exploration of metal-organic frameworks in the Cambridge Structural Database

Aurelia Li, Rocio Bueno-Perez, Seth Wiggin, David Fairen-Jimenez, CrystEngComm, 2020, 22 7152-7161, DOI: 10.1039/D0CE00299B

Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.

Peter Curran, Chris J Radoux, Mihaela Smilova, Richard Sykes, Alicia Higueruelo, Anthony Bradley, Will Pitt, David Spring, Tom L Blundell, Jason C. Cole, J. Chem. Inf. Model., 2020, 60 1911-1916, DOI: 10.1021/acs.jcim.9b00996

Identifying intermolecular atom…atom interactions that are not just bonding but also competitive

Robin Taylor, CrystEngComm, 2020, 22 7145-7151, DOI: 10.1039/D0CE00270D

Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams

Andre Paulo Frade, Patrick McCabe, Richard Ian Cooper , CrystEngComm, 2020, 22 7186-7192, DOI: 10.1039/D0CE00111B

The impact of the Cambridge Structural Database and the small molecule crystal structures it contains: A bibliographic and literature study.

Peter Willett, Jason C. Cole, Ian J. Bruno, CrystEngComm, 2020, 22 7233-7241, DOI: 10.1039/D0CE00045K

Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts

Cory M. Widdifield, James D. Farrell, Jason Cole, Judith A. K. Howard, Paul Hodgkinson , Chemical Science, 2020, 11 2987-2992, DOI: 10.1039/C9SC04964A

Core Level Spectroscopies Locate Hydrogen in the Proton Transfer Pathway – Identifying Quasi-Symmetrical H-Bonds in the Solid State

Joanna S. Stevens, Sarah Coultas, Cherno Jaye, Dan Fischer, Sven L. M. Schroeder, Phys. Chem. Chem. Phys. (PCCP), 2020, 22 4916-4923, DOI: 10.1039/C9CP05677G

Is it usual to be unusual? An investigation into molecular conformations in organic crystals

Sarah Wright, Mathew Bryant, Aurora Cruz-Cabeza, CrystEngComm, 2020, 22 7217-7228, DOI: 10.1039/C9CE02001B

Mercury 4.0: From visualisation to analysis, design and prediction

Clare F. Macrae, Ioana Sovago, Simon J. Cottrell, Peter T. A. Galek, Patrick McCabe, Elna Pidcock, Michael Platings, Greg P. Shields, Joanna S. Stevens, Matthew Towler, Peter A. Wood, J. Appl. Crystallogr., 2020, 53 226, DOI: 10.1107/S1600576719014092