In a recent publication Yunhan Chu et al. have presented an automated computational framework for the prediction of cellulose solubilities in ionic liquids based on COSMO-RS. The logarithmic activity coefficients and excess enthalpies were calculated...
Highlights with ‘pharma’
COSMO-RS: Fast sigma profile estimations and new UNIFAC implementation
Fast estimation of sigma profiles for high-throughput screening Thermodynamic properties of liquids and solutions can now be very quickly predicted, through fast approximations of sigma profiles through SMILES strings or xyz coordinates. These new fast...
Reparameterization of COSMO-RS for ionic liquids
New and improved COSMO-RS parameters for CO2 solubility in ionic liquids In a recent Green Energy & Environment publication Lei and coworkers present a reparametrization of COSMO-RS parameters for ionic liquids within the ADF framework....
A general Pd-catalyzed pathway to β-lactams
In a recent Science paper the Gaunt group reports facile access to β-lactams via palladium-catalyzed coupling of aliphatic amines and carbon monoxide. The scope of the reaction is remarkably broad; over 40 substrates are illustrated, bearing a...
Characterizing aqueous cysteine in bulk and at the surface
Reactive molecular dynamics simulations (ReaxFF) and X-ray photoelectron spectroscopy were used to investigate both the bulk and the surface distribution of cysteine species in aqueous solution. Experimentally, the protonation state of cysteine, which in water...
Strong AT hydrogen bonds: sp2 enhances electrostatics & covalency, no resonance-assistence
The recent cover story of Chemistry Open pursues the origin of the strong hydrogen bonds in Watson-Crick base pairs. While the commonly held theory of resonance-assisted hydrogen bonding underlying this hydrogen bond strengthening has been...
DNA/RNA transverse current sequencing: Intrinsic structural noise from neighboring bases
Nanopore DNA sequencing via transverse current offers a number of advantages with respect to current technologies, however, the base calling error rates are still too high. The source of noise has to be understood in...
Resonance-Assisted Halogen Bonds in N-Halo-Guanine Quartets
Due to cooperative effects, the total hydrogen-bond energy in guanine quartets is more stabilizing than four times the bond energy of a single guanine pair (see previous highlight). Based upon the similar bonding mechanism of...
Gas Solubility in Ionic Liquids
In a recent Chemical Reviews paper researchers from the Beijing University of Chemical Technology have reviewed various models for predicting solubility of gases in ionic liquids (ILs), with a focus on CO2. The predictions of...
COSMO-SAC-2013: Improved thermodynamic properties predictions
Xiong, Sandler, and Burnett (Chemical Engineering, University of Delaware) recently reported a new COSMO-SAC-2013 model, with parameters also available for the COSMO-RS implementation in ADF. With a single set of universal parameters, COSMO-SAC-2013 provides higher accuracy than previous...