#solvation

Peter Müller-Buschbaum

@muellerb.bsky.social

4 months ago

Collaborator Meilan Peng et al. in Materials Today Energy: "#Tailored #anion-#solvent #solvation for robust wide-#temperature and high-#voltage #lithium-#ion #batteries":

Materials Today Energy
Volume 54, December 2025, 102084

doi.org/10.1016/j.mt...

CompBioPhys

@compbiophys.bsky.social

6 months ago

Possible #MD #projects are variational free energy methods, thermodynamics of #solvation shells, #constant-pH #MD methods, #Markovian thermodynamics, as well as functional mechanisms of the #ribosome, #FAS, #CRISPR/Cas, or #IDPs 🔗 #job 10-25 t1p.de/2e700 📩 E-mail to ausschreibung10-25@mpinat.mpg.de

FACCTs

@faccts.de

7 months ago

Check out our most recent collaboration on atomic polarizabilities calculated with ORCA and how they can be used to improve openCOSMO-RS.

doi.org/10.1016/j.ce...

Calculation of atomic polarizabilities with ORCA 6.1:

www.faccts.de/docs/orca/6....

#ORCAqc #Solvation #CompChem #openCOSMORS

Natalie, PhD

@current-hypothesis.bsky.social

10 months ago

Some new work from our team on improving free energy calculations using neural networks, presented at the recent OpenFE workshop!

#molecularModeling #molecularDynamics #FEP #solvation #compChem #chemSky #drugDiscovery

Peter Kenny

@pwk2024.bsky.social

1 year ago

To kick off blogging for 2025 here is a post on aqueous #solvation and alkane/water #logP #PhysChem #CompChem #cheminformatics #MedChem #DrugDesign #DrugDiscovery #ADME #chemsky 🧪
fbdd-lit.blogspot.com/2025/03/thin...

Cluster of Excellence RESOLV

@solvationsci.bsky.social

1 year ago

Hello, Bluesky! 🌤️ We're excited to start sharing our updates here. For older news, check out our posts on Twitter. Stay tuned💙 #RESOLV #Solvation #Science

Peter Müller-Buschbaum

@muellerb.bsky.social

1 year ago

Multipoint Anionic Bridge: Asymmetric Solvation Structure Improves the Stability of Lithium‐Ion Batteries The multipoint anionic bridge concept is proposed, which utilizes anions with multiple complex sites to establish connections within the asymmetric solvation structure. Distinguished from conventiona...

Tianle Zheng et al. in Advanced Science (@AdvPortfolio): Multipoint #anionic #bridge: asymmetric #solvation #structure improves the #stability of #lithium-ion #batteries

Adv. Sci. 11, 2410329 (2024)

doi.org/10.1002/advs...

@anjahknechtel.bsky.social

1 year ago

Principles of ion binding to RNA inferred from the analysis of a 1.55 Å resolution bacterial ribosome structure – Part I: Mg2+ Abstract. The importance of Mg2+ ions for RNA structure and function cannot be overstated. Several attempts were made to establish a comprehensive Mg2+ bin

In our ongoing quest to unravel RNA's solvation shell, we're thrilled to announce our latest publication in NAR. This breakthrough article reveals key principles governing Mg2+ ion interactions with RNA.
academic.oup.com/nar/advance-...

#RNA #Mg #magnesium #solvation

FACCTs

@faccts.de

1 year ago

With ORCA 6 (FACCTs & MPI Kofo), openCOSMO-RS became part of its versatile solvation toolkit. Check out the new paper on its most recent parameterization (doi.org/10.1016/j.fl...) and try it yourself with our tutorial.

www.faccts.de/docs/orca/6....

#ChemSky #ORCAqc #ORCA6 #Solvation #CompChem