James Alexis Platts

TL;DR: The permeabilities of 43 ionisable compounds through membranes consisting of 2% dioleylphosphatidylcholine in dodecane at pH values between 3 and 10 have been measured and are modelled using Abraham's linear free energy relation method to provide a predictive model of membrane permeability.

TL;DR: Complete active space methods are used to explore the bonding in and spectroscopic properties of Co2 micro-C2H2 (CO)6, indicating that this compound has substantial multireference character, which is interpreted as evidence of singlet diradical behavior.

TL;DR: Molecular dynamics studies at the receptor level of the immunodominant myelin basic protein (MBP) epitope 87-99 implicated in multiple sclerosis, and its antagonists altered peptide ligands (APLs), indicate that these two amino acids have a different orientation in the APLs and it is proposed that this different topology could provide a possible mechanism of action for TCR antagonism.

TL;DR: In this paper, the binding energies of three intercalators to nucleic acid base pairs and base-pair steps were investigated using density fitting (DF) and local correlation methods, allowing use of basis sets appropriate for description of non-covalent interactions.

TL;DR: In this article, modifications to the standard definition of polar surface area (PSA) are reported and tested against the octanol-water, chloroform-water and cyclohexane-water partition coefficients of 110 organic and drug-like molecules.