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Check our new work on polymer solubility problems TU Darmstadt @RichteringL @SwamiBharadwaj Madhusmita Tripathy pritam ganguly

Interested in coarse-graining time-dependent properties? Check out our latest #OpenAccess work on how to encode GLE thermostats with microscopic information. TRR 146: Multiscale Simulation for Soft Matter TU Darmstadt #multiscalemodelling #SoftMatter #condmat #compphys aip.scitation.org/doi/10.1063/5.…

REFUGEE SCIENTISTS WELCOME The Collaborative Research Centre Transregio 146 "Multiscale Simulation Methods for Soft Matter Systems" <trr146.de> in Mainz and Darmstadt is offering research opportunities to Ukrainian scientists who fled Ukraine.

Describing the cation-water interaction with a Lennard-Jones potential leads to a systematic mismatch in solvation shell properties. Softer repulsion potentials, derived iteratively from AIMD, can overcome this bias. Van der Vegt Lab go.acs.org/11h

Our new paper on developing colored-noise thermostats for molecular simulations of soft matter Van der Vegt Lab TRR 146: Multiscale Simulation for Soft Matter aip.scitation.org/doi/10.1063/5.…

Such an excitement today CompChemUvA with Wim Briels and Van der Vegt Lab #compchem

Our new work on the influence of trimethylamine-N-oxide (TMAO) and pressure on the thermodynamic stability of TrpCage pubs.acs.org/doi/10.1021/ac…

Check out our new work describing how trimethylamine-N-oxide strengthens hydrophobic interactions under high-pressure conditions aip.scitation.org/doi/10.1063/5.…

Check out our new paper on deriving non-Markovian thermostats for coarse-grain modelling of dynamics: Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models with Accurate Dynamics pubs.acs.org/doi/10.1021/ac…

Want to know how ions affect the pKa of weak acids? Check out: Anions and Cations Affect Amino Acid Dissociation Equilibria via Distinct Mechanisms | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/ac…

Check out our latest paper on divalent metal cation interactions with aqueous biopolymers: Solvation Behavior of Elastin-like Polypeptides in Divalent Metal Salt Solutions | The Journal of Physical Chemistry Letters pubs.acs.org/doi/abs/10.102…

.Van der Vegt Lab uses constant pH MD simulations to investigate mechanism of ion effects on dissociation of amino acids. Qualitatively different cation & anion effects may be unified by considering solvation & ion-ion interactions Varun Mandalaparthy Madhusmita Tripathy go.acs.org/738

There is still some time before this year's major workshop of the TRR, but the academic year is often tight and early planning is essential. Registration is already open. See details here: cecam.org/workshop-detai…

Check out our combined X-ray spectroscopic and MD simulation study on preferential anion interactions at surfactant monolayer interfaces. Anion Competition at Positively Charged Surfactant Monolayers | Langmuir pubs.acs.org/doi/abs/10.102…

Our recent work on deriving implicit solvent models that represent long time scale dynamics and are transferable between systems with different solution compositions: Transferable local density-dependent friction in tert-butanol/water mixtures pubs.aip.org/aip/jcp/articl…

Hydrophobic interactions are governed by the properties of the hydration shells of oily molecules. This is our recent work on how cosolutes affect these properties: Interactions of adsorbing cosolutes with hydrophobic hydration shells pubs.aip.org/aip/jcp/articl…

Check out our recent work on colored-noise thermostats for molecular simulations! A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations pubs.aip.org/aip/jcp/articl…

We are hiring!!! Postdoc positions available! Be part of an international team working in the field of aqueous solvation and the development of methods and models for molecular and multiscale simulations. Please share! cpc.tu-darmstadt.de Chemjobber