📢Our rational design of PDT photosensitizers based on the anticancer agent Gemcitabine is now available online. The work aims at CT/PDT dual activity. The fight against cancer requires all possible angles!! #chemcomp #cancer #quantum doi.org/10.1063/5.0170…

Happy to share our last paper in collaboration with Antonio Francés and Sherri A. McFarland group! Fluorinated Ru(II) complexes for light-based anticancer therapy ⚡with hypoxia activity! 👇

Hungry minds need full stomachs for the best scientific breakthroughs ☺️

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Excited to share our publication on COSAN interacting with DNA at the atomic level 💪😊 ACS Publications Bio & Med Chem Content #compchem

🚀 Excited to introduce easyPARM - our tool for generating Amber params for metal complexes! 🔜 New version handles almost any non-standard complex like COSAN. Uses RESP/CHELPG charges. You bring the structure, easyPARM brings the magic🪄✨ doi.org/10.26434/chemr… Antonio Francés

🚀 easyPARM 2.0 is here! ⚡ Faster, smarter, better – major performance improvements in generating Amber params for metal complexes. 📢 From structures to parameters – easyPARM does it all! 🪄✨ 🔗github.com/Abdelazim-Abde… Your feedback matters! Antonio Francés

🚀 easyPARM V3.00 Release! 🚀New features: ✅ Force field parameterization for metalloproteins ✅ Support for GAMESS & RESP charges from ORCA & GAMESS ✅ Convert AMBER force fields to OpenMM & GROMACS Check out the manual for details! 🔬📖 github.com/Abdelazim-Abde… Antonio Francés

🚀 Big news! easyPARM is now in JCTC!🎆Parameterizing metal complexes in Amber just got way easier.🪄 Huge thanks to my supervisor Antonio Francés & my amazing group QCEXVAL —couldn’t have done it without you! pubs.acs.org/doi/full/10.10… #CompChem #MolecularModeling #easyPARM #JCTC

🚀 Imagine parametrizing MOP-100 effortlessly! ⬇️ With easyPARM & our ULS, it's now easier than ever. 🎯 🔜 A new version is coming—supporting up to 15 metals in your structures! ⚛️ Stay tuned! 🔥 #CompChem #easyPARM Antonio Francés

Multi-metal metalloprotein parameterization with easyPARM! 🔬 Take heme C—it binds to the protein through the metal, while the porphyrin is linked via thioether bonds, making it tricky to model. easyPARM params without artificial bonds. 📖 Learn more: [abdelazim-abdelgawwad.github.io/Tutorial/multi…]

Congratulations 🎉🎉 Well deserved 💪Antonio Francés

🔬 The Quantum Chemistry of the Excited State Group QCEXVAL (QCEXVAL) at ICMol Universitat València has contributed to an international study that uncovers a key mechanism, long unknown, in the biogeochemical cycle of mercury, a global pollutant and neurotoxic element. 📍 Using advanced

Happy to share our latest study is now published! 🙌 Congrats to all co-authors for the great collaboration🎇

Struggling with metalloproteins containing Fe₄S₄ clusters? 🧩 Try easyPARM, it simplifies parametrization and simulation, even when you have several clusters! 👉 abdelazim-abdelgawwad.github.io/Tutorial/ #easyPARM #CompChem