Synthesis,characterization and energetic properties of novel 1-methyl-1,2,4-triazolium N-aryl/N-pyridinyl ylids

Synthesis, characterization and energetic properties of novel, nitrogen-rich 1-methyl-1,2,4-triazolium N-aryl/N-pyridinyl ylids 3a–m are reported.     

Combinatorial aspects of generalized complementary basic matrices

This paper extends some properties of the generalized complementary basic matrices, in particular, in a combinatorial direction. These include inheritance (such as for Alternating Sign Matrices), spectral, and sign pattern matrix (including sign nonsingularity) properties.     

Rounding the expanded uncertainty

Accreditation and Quality Assurance - When reporting expanded uncertainty, rounding the number of significant figures can affect the associated level of confidence. A simple numerical method is...     

THE ISOMERIZATION OF 3-PHOSPHOLENS IN DEUTERIOCHLOROFORM

Abstract

Cis-1-alkyl (or aryl)-2,5-dimethyl-3-phospholens isomerize to the trans-isomers in deuteriochloroform and the isomerization is probably due to small quantities of phosgene in the solvent.     

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.