Khloud Alshemaimari, PhD’s Post

Join me on May 29th for a webinar hosted by C&EN. This will be a high level introduction to our materials science program at Schrödinger. This talk should be interesting for experimentalists, modeling experts, R&D leaders... really anyone who is curious about digital chemistry (physics-based modeling and machine learning in chemistry, materials science and engineering) should join!

If you are interested in NanoScience #RSCNano, material science #RSCMat, replications in the sciences in general and/or science correction or just a passer-by, we present to you the first replication project in nanobioscience, part of the European Research Council (ERC)-funded NanoBubbles project co-lead by Raphaël Lévy which focuses on understanding the different aspects of science correction. In this poster, we (Raphaël Lévy, Mustafa ElGharib and myself) introduce the NanoBubbles' replication initiative in which we focus on an often overlooked aspect in the research on the use of nanoparticles for intracellular sensing, the endosomal escape. We also outline the key steps of setting up this replication project. We have recently submitted the registered report for the first article we plan to replicate (https://lnkd.in/eSwiM4ka) and would value your constructive feedback and comments on our Pubpeer post (https://shorturl.at/nKUW1).  If you are also interested on learning more about our post-publication peer review visit our second poster Nathanne Rost, Ph.D. (https://lnkd.in/ecMf-uD2). If you have any question, comments or suggestions feel free to get in touch. Happy #RSCposter scrolling Royal Society of Chemistry #replication #sciencecorrection #researchintegrity

Super happy to share the first publication of my group on solid-state ion conductors! 🔋 And special congrats to Takeru Miyagawa to his 1st first-author paper during his PhD at TUM! 🎉 🙌 We have investigated the accuracy of #machinelearning force fields to describe the complex dynamics of ions in a variety of solid-state ion conductors. Through systematic comparison with ab initio molecular dynamics data, we demonstrate that ML molecular dynamics provides accurate predictions of the structural and vibrational properties including the complex anharmonic dynamics in these #SSICs. The ab initio accuracy of machine-learning molecular dynamics simulations at relatively low computational cost show great promises for future materials design for energy applications. 👨🔬 ⚛ Please find our paper published in J. Mater. Chem. A @ Royal Society of Chemistry https://lnkd.in/d2Tw2U2P

I am very happy to share our new #publication, "Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set " in the Journal of Chemical Information and Modeling. LnQM data set comprises 17,269 monolanthanoid complexes with diverse ligand motifs and addresses a crucial gap in available molecule data sets. This comprehensive resource, covering all 15 lanthanoids in the +3 oxidation state, provides optimized geometries, energies, population analyses, and more. Accessible openly, this data set is poised to advance research and facilitate comparative studies in both classical quantum chemistry and machine learning applications. I express deep gratitude for the collaboration with an outstanding team on our latest publication. Special thanks to Markus Bursch, Christian Hoelzer, and Stefan Grimme for their invaluable expertise! Link to the publication: https://lnkd.in/d9wXitay #chemistry #paper #journal #dataset #machinelearning #quantumchemistry #lanthanoids #complexes #openaccess #computationalchemistry #cheminformatics #group #team

This is our invited review article in European Physical Journal that discusses advanced X-ray scattering techniques which can probe biomimetic membranes. The issue of the journal on the special topic 'Biomimetic and Cellular Membranes' is a collection of beautiful articles.

Delighted to share our new review article titled, "X-ray scatterings to probe the structure and assembly of biomimetic membranes" available in European Physical Journal Special Topics ( EPJ - ST) co-published by EDP Sciences, Società Italiana di Fisica and Springer-Verlag | Part of Springer Nature. This article explores the adaptive utilization of X-ray synchrotron sources to investigate the structural details about biomimetic membranes and interfaces. I would like to acknowledge my doctoral supervisor Dr. Sajal Kumar Ghosh for his valuable inputs. Special thanks to Mr. Devansh Kaushik for contributing equally to this work. Physics Department Shiv Nadar Institution of Eminence Shiv Nadar University

Nano-scale problems may need nano-scale solutions! In this article we are demonstrating the flotation-like removal of nanoplastics with the use of nanobubbles. The work was lead by PhD student Kenneth Mensah as a collaboration between Sudheera Yaparatne Sergi Garcia-Segura and Andre Magdaleno.  Kudos Kenneth et al. 

🌳 🔬 Exploring Oak Powdery Mildew: Kieran Clark's research utilizes hybrid Raman spectroscopy and advanced AI to uncover biomolecular interactions between Quercus robur leaves and the Erysiphe alphitoides fungus, shedding light on the impact of fungal infection and the tree's defence response 🍂 Read more about the key biomolecular changes occurring, including the disruption of chlorophyll and pathogen-induced degradation of cellulose in the recently published paper, featured in the Royal Society of Chemistry's journal, Soft Matter! doi.org/10.1039/D3SM01392H The in-house developed computational algorithm achieved high accuracy in disease classification, paving the way for a powerful tool to probe interactions between forest pathogens and host trees! #PhDResearch #PlantPathology #AI #RamanSpectroscopy

Improved biological representation in #cellculture doesn't have to mean moving to complex #3D models, simple improvements in the physiological conditions we grow our cells in can have a significant impact on growth, cellular dynamics and differentiation. The easiest way to do this is through the addition of various attachment factors like #Laminin or #Fibronectin. However, additions of these #proteins can add days to your basic protocol and their optimization and combination can take time and resources, but the use of one of our four attachment factor pre-mixes could help take a lot of the hard work out, add biological relevance to your data without making your experimental set up much more complicated.

Van der Waals: The science behind sticking When trying to discover the root causes of sticking, there is one culprit that shows up time and time again. Van der Waals forces are the intermolecular attraction that takes place between molecules. Despite their tiny size, these forces play a crucial role in cohesion, and when combined in mass, can cause sticking. The scientific understanding of sticking has played a crucial role in the development of anti-stick methods and treatments. Take a closer look here…https://lnkd.in/g437WwBd