IQF-CSIC

This week's #Primer features a breadth of knowledge and tips for interpreting the diffraction data from #macromolecularcrystallography. There's also an in-depth discussion about the impact of resolution and errors in the Fourier Transform for crystallography. ↘️💠↗️

🔬Un trabajo liderado por el #CSIC ayuda a los investigadores e investigadoras a iniciarse en una técnica clave en #Biología 

⚛️Impulsado desde el IQF-CSIC, ofrece una introducción práctica y actualizada a la cristalografía macromolecular

➡️ http://tiny.cc/shmt001

Unas imágenes de nuestro ponente de ayer, @rfleiro.bsky.social , firmando el libro de visitas del #iqf en el laboratorio histórico Enrique Moles después de su seminario.

Recordatorio #iqfseminario
Reminder #iqfseminar 👇

#iqfseminar #iqfseminario
Genome Stability and Structural Biology: From Molecular Mechanisms to Therapeutic Strategies

🗣️Rafael Fernández Leiro @rfleiro.bsky.social , from @cniostopcancer.bsky.social
🗓️Wednesday, 8 October
🕛 12:00 h
📍#iqf

Ayer tuvimos un nuevo seminario y como es costumbre, al finalizar, nuestro ponente firmó el libro de visitas del #iqf

El @iqf-csic.bsky.social celebrará el próximo 23 de octubre un homenaje a la Edad de Plata de la ciencia española.

📩 Para participar en este simposio es necesario inscribirse en el mail shep2025@iqf.csic.es (enviar nombre, apellidos y afiliación).

Más info ➡️ csic.es/es/agenda-de...

@csic.es

Recordatorio #iqfseminar
Reminder #iqfseminar 👇

📢 El seminario comenzará a las 12:30

YouTube video by Instituto de Química Física Blas Cabrera IQF-CSIC 9 RAP conCIENCIA - La Evolución

🐒Rap conCIENCIA pone ritmo a la evolución. El nuevo videoclip del proyecto del @iqf-csic.bsky.social está interpretado por ocho estudiantes y los músicos De la Lastra y Arché, y se ha grabado en el @mncn-csic.bsky.social

Más info ➡️ csic.es/es/actualida...

#iqfpaper Nitric Oxide Oxygenation Reaction in Water at Room Temperature inside a Cage. Published in JACS

Collaboration with #departmentofchemicalsciencesiiserkolkata #IiserTirupati @tifr.res.in #icmm_csic #iitjodhpur #MaxPlanckInstituteforChemicalEnergyConversion

bit.ly/42jW970

#IQFPaper On the Nature of Fluorescence Modification Induced by Deformation in Regenerated Silk Fibroin. Published in ACS Applied Biomaterials

Collaboration with #IEM_CSIC @uneduniv.bsky.social #ALBAsynchrotron

bit.ly/4gRMvP8

#iqfseminar #iqfseminario
From the air to your plate: global cycling of the toxic metal mercury

🗣️Ari Feinberg
🗓️Wednesday, 1 October
🕛 12:00
📍#iqf

🎉 Our colleague José F. Marco has been named IBAME Fellow at ICAME & HYPERFINE 2025 in Gdańsk 🇵🇱, in recognition of his leadership in Mössbauer spectroscopy, mentoring, and international collaborations.
Congratulations, Pepe! 👏
#ICAME2025 #Mössbauer #IBAME

Nuestra ponente de ayer, Montserrat Soler-Lopez, visitando el laboratorio histórico Enrique Moles, y firmando en el libro de visitas del #iqf

#seminariopolarMNCN 'Halógenos polares: implicaciones atmosférica y climáticas'
Por Alfonso Sáiz-López (Instituto de Química Física Blas Cabrera - @csic.es)
📅 26 de septiembre, 13h
Presencial y online 👉 www.youtube.com/live/wC2CjDD...

Recordatorio #iqfseminario
Reminder #iqfseminar
👇

Simposio "Homenaje a la edad de plata de la ciencia española" organizado por la Fundación Ramón Areces, la Cátedra Julio Palacios (@csic.es) y el @iqf-csic.bsky.social

Más información en jpalacios.iqf.csic.es/es/

Decoding the base flipping mechanism of the SET- and RING-associated (SRA) domain of the epigenetic UHRF1 protein Abstract. Ubiquitin-like, containing PHD and RING fingers domains 1 (UHRF1) plays a pivotal role in replicating DNA methylation patterns during cell divisi

#iqfpaper Decoding the base flipping mechanism of the SET- and RING-associated (SRA) domain of the epigenetic UHRF1 protein. Published in Nucleic Acids Research

Collaboration with @unistra.fr #unisiena @ucsandiego.bsky.social #CNR

bit.ly/4mqqRlS

#IQFSeminar #IQFSeminario
Mitochondrial Bioenergetics in Alzheimer’s Disease: Insights from the European Synchrotron

🗣️Montserrat Soler-Lopez, @esrf.fr
🗓️Wednesday, 24 September
🕛 12:00 h
📍#iqf

#IQFPaper Resonance assignments of the human receptor interacting protein kinase 1 (RIPK1) in its fibrillar conformation. Published in Biomolecular NMR Assignemnts

bit.ly/48urKGK

The subsequent photolysis of gas phase HONO yields NO and OH which accelerates atmospheric nitrogen cycling and affects oxidation capacity, globally.

The large surface propensity of aerosol iodide facilitates the enrichment of nitrate ions at the aerosol interface. This iodide-mediated reduction in the solvent cage effect promotes the formation, and release, of HONO through the photolysis of the aqueous nitrate ions.

The observed large levels of reactive nitrogen in the marine atmosphere have remained puzzling for years as no apparent source of these species is available in this environment.

This new mechanism unveils a source of reactive nitrogen in the marine atmosphere that enhances global oxidation capacity.

Aerosol iodide accelerates reactive nitrogen cycling in the marine atmosphere - Nature Communications Iodide promotes HONO production during nitrate photolysis by influencing the surface enrichment of nitrate, accelerating reactive nitrogen cycling in the marine atmosphere.

#iqfpaper Aerosol iodide accelerates reactive nitrogen cycling in the marine atmosphere. Published in Nature Communications

Collaboration with #hongkongpolytechnicuniversity #shandonguniversity

bit.ly/4moLfnM

#iqfpaper Grave to Cradle: A Direct Recycling Approach for Over-Discharged LiFePO4 Electric Vehicle Cells. Published in Advanced Energy & Sustainability Research

Collaboration with @unibirmingham.bsky.social @imperialcollegeldn.bsky.social #thefaradayinstitution

bit.ly/3VmeNHA

ILVES, now integrated into Gromacs, solves bond length and angular constraints with hardware-level precision. It enables a 3.5 fs time step and a 1.65× increase in simulated time—unachievable with current methods.

SHAKE, LINCS, and P-LINCS are widely used but converge slowly when high precision is needed. LINCS and P-LINCS also can't handle general angular constraints, limiting further time step increases.

All-atom molecular dynamics simulations are essential in computational chemistry, but their cost grows with system size and timescale. Constraining fast degrees of freedom—like bond lengths—allows longer time steps without compromising accuracy.

A new constraints algorithm achieves higher accuracy and efficiency than SHAKE and LINCS. By constraining specific hydrogen angles, simulation time can be extended by 60% without increasing computational cost.