Very glad to have the work about Holliday Junction opening-closing dynamics published! The system-specific force field modification and CV-guided enhanced sampling facilitate the mechanism understanding of this HJ dynamics:) sponer_lab
pubs.acs.org/doi/full/10.10…
@George_dunkley_ presenting his work in BZA conference 2023 in Manchester! #drugdelivery #BZA #zeolites #moleculardynamics
Do you want to refine your protein folding results? Lexin Chen got you covered! In collaboration with Alberto Perez, new extended similarity #MolecularDynamics analysis tools.
#compchem UF Chemistry
#research
#MolecularDynamics and #RamanOpticalActivity spectra reveal nucleotide #conformation ratios in solution - PCCP - from Petr Bouř IOCB Prague and coll. VŠCHT / UCT Prague Matfyz | MFF UK Univerzita Palackého
pubs.rsc.org/en/content/art…
Our paper 'Understanding the emergence of the boson peak in molecular glasses' has come out in Nature Communications doi.org/10.1038/s41467…
I recently completed my masters studies and worked on #Bio3D package. you can utilize it for #ProteinStructure , #ProteinSequences , #Moleculardynamics simulation and #ProteinInteractions analysis.
#Bioinformatics #DataAnalysis #DataScience #RPackage #MachineLearning #Statistics
Atomistic mechanism of DNA Holliday Junction opening revealed by enhanced sampling #moleculardynamics using a modified force field. Great work by Zhengyue Zhang and Miroslav from Institute of Biophysics of the Czech Acad. Sci. in cooperation with bussilab and Petr Šulc.
Now out in JCIM & JCTC Journals, enjoy reading!🧬💻
In collaboration, we have extended #nonadiabatic #MolecularDynamics and real-time #tddft to study periodic systems with multiple #kpoints for both #electrons and #phonons USC Chemistry Nature Computational Science nature.com/articles/s4358… News&Views nature.com/articles/s4358… Nature News & Views
Funded by European Research Council (ERC), a new study from the lab out in Nature Communications discovers how a tiny protein called CD59 provides a last line of defence against a giant b-barrel immune pore. rdcu.be/c5L1L. Dr. Emma Couves Tomas Voisin Scott Gardner Ed Tate Phill Stansfeld
I find it odd when authors on MD papers mention that data is available on request, yet they have all sorts of excuses not to share the data. Data deposition prior to publication should be mandatory. Editors of open access journals please note. #openaccess #moleculardynamics
This morning, the second keynote was given by Sarah Woodson (Woodson Lab, Johns Hopkins Arts & Sciences, Johns Hopkins University) on her lab's and collaborators' research into the mechanism of the #RNA chaperone #HFQ .
#singlemolecule #FRET #molecularbiology #moleculardynamics #biophysics
This has been an incredible collaborative effort! Many thanks to all our collaborators! Audrey Crousilles and the Wilmanns Group for the #XrayCrystallography work, David de Sancho for #MolecularDynamics , Pablo Garcia-Pavia for the #ClinicalInterpretation and of course to J. Alegre-Cebollada team!
Recent publication Langmuir, Characterization of Ionic Liquid Coatings on Titanium Implants for Exogenous Protein Delivery.
Bioengineering_UTDallas and UT Dallas Chemistry collaboration
UT Dallas Research and Innovation UT Dallas Alexandra Arteaga Cláudia Biguetti 🇧🇷 🇺🇸
#moleculardynamics #drugdelivery #PhDwork
The DISC1 gene is infamous for its link to criminal Scottish teenagers with psychological issues. Here the human DISC1-Ndel1 complex is analyzed via #Bioinformatics and #moleculardynamics , vis-à-vis the mouse variant. Read now: worldscientific.com/doi/reader/10.…
#MedTwitter #AcademicTwitter
New #bioinfonotes about Schematic of the Three Stages of Molecular Dynamics Simulations has been published !
#science #moleculardynamics #MDsimulation #analysis #optimization #biologynotes
'Building robust #machinelearning models for small chemical science #data : the case of shear #viscosity of #fluids ' by Nikhil AVS BalasubramanianS Sudarshan et al JNCASR Bangalore his 1000 downloads! bit.ly/3G5HccC #compchem #fluiddynamics #moleculardynamics #AI #data science #HPC
Fantastic team effort combining #CryoEM at eBIC Beamline and #moleculardynamics HECBioSim to understand how CD59 mediates pore formation of both the immune system and human pathogens. Diamond Light Source Imperial Life Sciences Imperial Sciences Ed Tate Phill Stansfeld
Just published in Nature Communications: 'Understanding the Emergence of the Boson Peak in Molecular Glasses', a massively collaborative effort spearheaded by Klaas Wynne at University of Glasgow Chemistry. Featuring #MolecularDynamics by Trent Barnard, our Warwick MathSys CDT resident expert. CaTCh@Warwick
NOW >3K DOWNLOADS!🥳'How robust are modern graph #neuralnetwork potentials in long and hot #moleculardynamics simulations?' by Johannes Gasteiger, né Klicpera @[email protected] Stephan Günnemann @[email protected] Fritz Haber Institute of the Max Planck Society TU München - bit.ly/3DMi4b5 #compchem #machinelearning #graphs #AI #materials #HPC #condmat
Woops... I guess something has gone wrong. :)
#structuralbiology #mdsimulation #moleculardynamics #openmm #bioinformatics
Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by #Metadynamics Simulations #MolecularDynamics #drugdesign
pubs.acs.org/doi/10.1021/ac…
Francesca Galvani Laura Scalvini Alessio Lodola Andrea Rizzi
Vol63 Issue9 #JCIM #PharmaceuticalModeling
