CCDC Cambridge

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How does the protein–ligand docking tool GOLD work for pose prediction and virtual screening? Download your copy of this white paper that uses GOLD to evaluate 184 peptide-protein complexes. ccdc-info.com/3GfKxdi #DrugDiscovery

Evidence reported in @angew_chem suggests that in high-valent W-oxo bis(dithiolene) complexes, the dithiolene-S site can engage in hydrogen bonding with a proton source, acting as a proton relay. 🔗CSD entry JUVNUN: ccdc-info.com/4k4ERRe #FeaturedStructureFriday

🔎Discover the main features of GOLD, a validated, configurable protein–ligand docking software for expert drug discovery, and read about four case studies that use this versatile tool. 🔗ccdc-info.com/45H3tvT #DrugDiscovery

❄️A recent study reveals the microscopic mechanisms behind ice formation on surfaces. The findings demonstrate the key role of a surface’s #hydrophilicity, and provide new insights for precise control over ice formation in nature and technology. 🔗ccdc-info.com/44bVgi0

💡In this work, the team performed a systematic study and computational characterization of a subset of Zr-oxide MOFs extracted from the Cambridge Structural Database (CSD). Find out more here 🔗ccdc-info.com/467Kf2F #MOFs #FunctionalMaterials

🙌Join us for the UK Symposium on Materials for Sustainability at @KeeleUniversity! Hosted by the Institute of Physics and the Keele Materials Science community, this event is ideal for those passionate about sustainable materials. 🔗ccdc-info.com/447WXgt #MaterialsScience

A new class of entangled nanocarbons obtained via dynamic C–C bond formation is reported in @J_A_C_S. CSD Entry HUTVOL showcases these perplexanes in a fully covalent, interwoven, and interlocked manner. 🔗 ccdc-info.com/443FMeM #FeaturedStructureFriday

Cu-MOF-74 thin films change from orange to brown as the ethanol concentration increases in water-ethanol mixed vapours. This, along with a convenient smartphone app for analysis, provides an inexpensive alcohol sensing solution.📱🍷 🔗ccdc-info.com/3FH1HAc

🙌Join us at the ACA Summer Course in Chemical Crystallography from 22-29 June in Chicago! The CCDC workshop, led by Yinka Olatunji-Ojo, User Support Scientist, will show you how to use the CSD to advance your research. 🔗ccdc-info.com/43syDV5 @ACAxtal #Crystallography

💡This study elucidates the binding mode of the mGlu7 receptor inhibitor XAP044 by combining structure‒activity relationship, molecular modeling, and docking experiments. 🔗Find out more here: ccdc-info.com/43WCpGl. #Docking #DrugDiscovery

The Board of Trustees of The CCDC is pleased to announce that Suzanna Ward has been appointed as Executive Director with effect from 1 July 2025. Suzanna has nearly two decades of CCDC experience, most recently as Head of Data and Community. ccdc-info.com/45V2CHZ

Don't miss the 10th European Crystallography School, focusing on “From Nano to Macro: Elucidating Structures at Different Length Scales.” It is open to undergraduates, graduates, and young scientists across various disciplines! 👀ccdc-info.com/43vFzAN #Crystallography

From @SoGroup_NTU, a carbene-stabilized four-membered silicon(0) cluster. Formed via reduction of carbene-SiCl4, the cluster is a source of silicon through fragmentation and isomerization reactions. 🔗CSD Entry VUZYOI: ccdc-info.com/4kXXKWN #FeaturedStructureFriday @J_A_C_S

Nucleic acids are of increasing interest as drug targets. This white paper compares scoring functions in GOLD when docking small molecule drugs to DNA and RNA targets. Download it here: ccdc-info.com/43FNtJn #drugdiscovery #pharmaceuticals #medchem #compchem

We're excited to attend the 16th Canadian Chemical Crystallography Workshop at Carleton University! Join Yinka Olatunji-Ojo from CCDC for the Introduction to the CSD and Data Analysis workshop. 🔗 ccdc-info.com/455io2H #Crystallography #Chemistry #Research

💡Expanding the foundations of peptide engineering. In this work published in @CellPressNews, researchers synthesized a new, self-assembled capsid-like structure, providing a novel strategy to construct large metal-peptides. 🔗ccdc-info.com/45JU9r6. #PeptideEngineering

New, searchable fields have been added to existing entries, adding scientific value and analytical potential. This enrichment allows researchers to interact with structures in entirely new ways. ccdc-info.com/3HotDJD #Crystallography #ChemistryData

📣Join us at the Polish Crystallographic Seminar, 25–27 June! The seminar will cover basic and applied research on crystal structures using X-ray radiation, as well as topics like symmetry, crystal growth & computational methods in #crystallography. 👀 ccdc-info.com/3YT8f5s

The first combined solid and solution state analysis of a sigma alkane complex has been reported in @angew_chem by the @KrossingGroup. CSD entry FUZZEJ contains the first sigma alkane complex to be crystallized from solution. 🔗ccdc-info.com/3TbaoG4 #FeaturedStructureFriday

💡Discover how GOLD software can help fight cancer. In this work, the scientists used a drug repurposing approach to search for non-covalent inhibitors effective against the cancer drug target CRM1. 🔗Find our more: ccdc-info.com/3T9h1st #DrugDiscovery #Pharmaceuticals