easyPARM v4.00: A Python-based tool for the automated parameterization of metalloproteins and metal-organic polyhedra with multiple metal centers Force-field parameters for classical molecular dynamics simulations of metal centers are often derived from electronic structure calculations due to the inexist

📢 easyPARM v4.00 continues its development. Now, multimetallic proteins and metal-organic polyhedra can be automatically parameterized. Check the new features here 👇
doi.org/10.1063/5.03...

π-Extended Ru–COUBPY Photosensitizers for In Vivo Anticancer Phototherapy Using One-Photon 780 nm Near-Infrared Light Photodynamic therapy (PDT) is a promising cancer treatment modality, offering precise spatial and temporal control of drug activation using light. However, clinical translation of current photosensiti...

The study on the nanomolar phototoxic Ru(II) COUBPY anticancer agents in vivo activated with NIR light is now published in @jacs.acspublications.org Wonderful collaboration with @martaealberto.bsky.social
@icmoluv.bsky.social @gassergroup.bsky.social @agandioso.bsky.social
doi.org/10.1021/jacs...

It is a pleasure to have Alessandra G. Ritacca presenting her results at @icmoluv.bsky.social today. Very interesting science and discussions 💡🔬 #icmoltalks #moleculardynamics #compchem #anticancer #Alzheimer

Low-load Θ-metallacarboranes as safe and efficient photoredox catalysts for UVA-driven oxidation in water Guerrero et al. report two efficient 3d6 and 3d5 metallacarborane photoredox catalysts with identical structures that selectively oxidize alcohols and alkenes in water at low catalyst loadings. UVA irradiation enhances performance despite weak absorption, demonstrating that earth-abundant metals can rival precious metal catalysts in photoredox applications.

The outstanding photocatalytic properties of metallacarboranes in water have been published in CRPS. An interesting dependence on the excitation wavelength is discussed with ab initio calculations! @icmoluv.bsky.social @icmabcsic.bsky.social
www.cell.com/cell-reports...

Thank you Juan Carlos!!

Deeply honored to the ESP for the young investigator award #ESPcongress2025
@photobiologyeurope.bsky.social

Listening to Sherri McFarland's plenary lecture. Top science! #ESPcongress2025

All ready to start the #ESPcongress2025. Hi Bari!!

Enjoying #paella with good friends #Valencia #compchemp @antoniomonari.bsky.social @inakitunon.bsky.social

Deeply honoured to receive this award. Thank you @photobiologyeurope.bsky.social !!! See you in Bari

18 positions with one more in theory!
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Fancy theory, catalysis , excellent research, and working in the most liveable city of the world?
🖥️☀️🎓🇦🇹
Apply now!
#phdjobs

🧪📣❗ #PhDPosition to develop light-activated drugs for cancer phototherapy. We are seeking candidates with a strong background in #OrganicChemistry #ChemBio and #MedChem to apply for FI-STEP predoctoral fellowships #PDT #Metallodrugs #ScienceJobs

Job alert ! I am looking for a postdoc to work on "computational investigation of ion-effects in ribozyme catalysis" to work with me in Paris (France). 1-year contract funded by @agencerecherche.bsky.social, with possible 2nd year in collab. with P. Jungwirth @iocbprague.bsky.social #compchem #RNA

A PhD position in theoretical chemistry (2025-2028) is available in my group starting in October. Info&Apply: huixrotllant.github.io/openings.html #academicjobs #compchem Please RT

Glad to see our last collaboration on Ir metal complexes for anticancer photodynamic therapy published in Inorg. Chem. Front.!!! @inorgchemfront.rsc.org
doi.org/10.1039/D4QI...

Geneva Centre for Inflammation Research - UNIGE on LinkedIn: #psoriasis #interleukin #il38 #inflammation #cytokine #researcharticle… 🔬 What if IL-38 could unlock new ways to treat inflammatory diseases like #psoriasis? After the discovery of interleukin (IL)-38 in 2001, early studies…

My colleagues from the University of Geneva talking about a very interesting interleukin project. Many mysteries and therapeutic opportunities to be revealed!! #interleukin #biology #proteins #inflammation
www.linkedin.com/feed/update/...

⏬️ Potent Ru(III) photosensitizers with high anticancer activity in hypoxia conditions. Very happy to collaborate in such an interesting topic!! ✴️

easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating Atoms The dynamics of metal centers are challenging to describe due to the vast variety of ligands, metals, and coordination spheres, hampering the existence of general databases of transferable force field parameters for classical molecular dynamics simulations. Here, we present easyPARM, a Python-based tool that can calculate force field parameters for a wide range of metal complexes from routine frequency calculations with electronic structure methods. The approach is based on a unique labeling strategy, in which each ligand atom that coordinates the metal receives a unique atom type. This design prevents parameter shortage, labeling duplication, and the necessity to post-process output files, even for very complicated coordination spheres, whose parametrization process remain automatic. The program requires the Cartesian Hessian matrix, the geometry xyz file, and the atomic charges to provide reliable force-field parameters extensively benchmarked against density functional theory dynamics in both the gas and condensed phases. The procedure allows the classical description of metal complexes at a low computational cost with an accuracy as good as the quality of the Hessian matrix obtained by quantum chemistry methods. easyPARM v2.00 reads vibrational frequencies and charges in Gaussian (version 09 or 16) or ORCA (version 5 or 6) format and provides refined force-field parameters in Amber format. These can be directly used in Amber and NAMD molecular dynamics engines or converted to other formats. The tool is available free of charge in the GitHub platform (https://github.com/Abdelazim-Abdelgawwad/easyPARM.git).

🔎easyPARM is officially presented in JCTC!! ✅️ Check out the validation and new capabilities 🔆 Great work of A. Abdelgawwad, code developer.
doi.org/10.1021/acs....
#JCTC #CompChem #MetalComplex #MolecularDynamics

So glad it helps! A new version (v3.00) has been recently released with new features

GitHub - Abdelazim-Abdelgawwad/easyPARM: easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems and to enable charge res... easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems and to enable charge restraints on specific atoms. - Abdelazim...

🚀 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-Ab...

Here we introduce easyPARM, a free code to generate force field parameters for transition metal complexes. The program requires only the Gaussian/ORCA frequencies and the RESP charges. The output is in Amber format.
chemrxiv.org/engage/chemr...