Synthesis of New Bulky Bis(amidine) with the Conformationally Rigid meta-Phenylene Bridge and Its Dilithium Derivative [1,3-C6H4{NC(Ph)N(2,6-iso-Pr2C6H3)}2]Li2(TMEDA)2

Russian Journal of Coordination Chemistry - The reaction of 2,6-diisopropylaniline with m-phenylenedibenzimidoyl chloride 1,3-C6H4{N=C(Ph)Cl}2 in the presence of triethylamine in a toluene solution...     

Reaction of phenyl-containing N-substituted 1,3-oxazolidines and 1,3-oxazinanes with triammine(tricarbonyl)chromium

Russian Chemical Bulletin - New heterocyclic compounds with phenyl chromium tricarbonyl substituents were synthesized by the reaction of triammine(tricarbonyl)chromium with phenyl-substituted...     

Cleavage of B−C bonds and Anion [PhBH3]− Formation in the Reaction of the Yb(II) Hydride Complex with BPh3

Russian Journal of Coordination Chemistry - The reaction of the amidinatehydride complex of divalent ytterbium [(Amd)YbII(μ2-H)]2 (Amd is {tert-BuC(NC6H3-iso-Pr2-2,6)2}) with BPh3 proceeds...     

Externally definable sets and dependent pairs

We prove that externally definable sets in first order NIP theories have honest definitions, giving a new proof of Shelah’s expansion theorem. Also we discuss a weak notion of stable embeddedness true in this context. Those results are then used to prove a general theorem on dependent pairs, which in particular answers a question of Baldwin and Benedikt on naming an indiscernible sequence.     

Basicity and Reactivity of Alpha-Aminophosphonates: Theoretical Investigation

Abstract

Previously [1] we have found the possibility of the mechanism alteration for addition of substituted aminophosphonates (RO)₂P(O)CHR¹NHR² to PhNCO (where R = alkyles). which depends on the substituents at phosphorus and carbon atoms. We have performed theoretical investigation of basicity and reactivity of alpha- arninophosphonates by PM3 method using HyperChem molecular modeling package, We found that the calculated basicity parameters are in good correlation with our previous experimental data. From the results of the calculations, the whole series can be divided into three subsets: S1 with R¹=H and R²=n-Bu; S2 with RI=Ar with electronodonating substituent, R²=cycloHex. S3 with R¹=Ar with acceptor substituents, R²=cycloHex. The molecules, which belong to different series, differ in MO distribution on the reaction center NH. The aminophosphinates. containing electrono- withdrawing substituents at both centers (nitrogen and alpha-carbon) are deactivated completely.     

Protein–ligand docking using FFT based sampling: D3R case study

Fast Fourier transform (FFT) based approaches have been successful in application to modeling of relatively rigid protein–protein complexes. Recently, we have been able to adapt the FFT methodology to treatment of flexible protein–peptide interactions. Here, we report our latest attempt to expand the capabilities of the FFT approach to treatment of flexible protein–ligand interactions in application to the D3R PL-2016-1 challenge. Based on the D3R assessment, our FFT approach in conjunction with Monte Carlo minimization off-grid refinement was among the top performing methods in the challenge. The potential advantage of our method is its ability to globally sample the protein–ligand interaction landscape, which will be explored in further applications.