SUMO: In Silico Sequence Assessment Using Multiple Optimization Parameters.

To select the most promising screening hits from antibody and VHH display campaigns for subsequent in-depth profiling and optimization, it is highly desirable to assess and select sequences on properties beyond only their binding signals from the sorting process. In addition, developability risk criteria, sequence diversity, and the anticipated complexity for sequence optimization are relevant attributes for hit selection and optimization. Here, we describe an approach for the in silico developability assessment of antibody and VHH sequences.

On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate.

Catalyst confinement within microporous media provides the opportunity to site isolate reactive intermediates, enforce intermolecular functionalization chemistry by co-localizing reactive intermediates and substrates in molecular-scale interstices, and harness non-covalent host-guest interactions to achieve selectivities that are complementary to those accessible in solution. As part of an ongoing program to develop synthetically useful nitrogen-atom transfer (NAT) catalysts, we have demonstrated intermolecular benzylic amination of toluene at a Ru nitride intermediate confined within the interstices of a Ru-based metal-organic framework (MOF), Ru(btc)X (btc = 1,3,5-benzenetricarboxylate, , Ru-HKUST-1 for X = Cl). Nitride confinement within the extended MOF lattice enabled intermolecular C-H functionalization of benzylic C-H bonds in preference to nitride dimerization, which was encountered with soluble molecular analogues.

Computational Mechanistic Study of Electro-Oxidation of Ammonia to N by Homogenous Ruthenium and Iron Complexes.

A comprehensive DFT study of the electrocatalytic oxidation of ammonia to dinitrogen by a ruthenium polypyridyl complex, [(tpy)(bpy)Ru(NH)] (), and its NMe-substituted derivative () is presented. The thermodynamics and kinetics of electron (ET) and proton transfer (PT) steps and transition states are calculated. NMe substitution on bpy reduces the ET steps on average 8 kcal/mol for complex as compared to .

Effect of Appended S-Block Metal Ion Crown Ethers on Redox Properties and Catalytic Activity of Mn-Nitride Schiff Base Complexes: Methane Activation.

Using density functional theory (DFT), the effects of appended s-block metal ion crown ethers upon the redox properties of the following nitridomanganese(V) salen complexes were investigated: [(salen)Mn(N)(M-crown ether)] (salen = ,'-bis(salicydene)ethylenediamine; M = Na, K, Ba, and Sr for , , , and , respectively; = complex without M-crown ether and = without M). NBO analysis of the MnN bond orders, optimized bond lengths, and stretching frequencies changes upon oxidation for all species show that for , , and MnN has more nitridyl character while a nitride form is more significant for , , and . The results reveal that Δ(e) and thus are quite sensitive to the point charge () of the s-block metal ions (1 for K/Na and 2 for Ba/Sr).

Methane C-H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory Study.

This paper reports a density functional theory study of 3d transition-metal methoxide complexes with potentially redox-noninnocent pincer supporting ligands for methane C-H bond activation to form methanol (LM-OMe + CH → LM-Me + CHOH). The three types of tridentate pincer ligands [terpyridine (NNN), bis(2-pyridyl)phenyl-C,N,N' (NCN), and 2,6-bis(2-phenyl)pyridine-N,C,C' (CNC)] and different first-row transition metals (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) are used to elucidate the reaction mechanism as well as the effect of the metal identity on the thermodynamics and kinetics of a methane activation reaction. Spin-density analysis indicates that some of these systems, the NNN and NCN ligands, have redox-noninnocent character.