A spin-flip study of the diradical isomers of pyrrole, furan, and thiophene.

Heteroaromatic species are commonly found in complex gaseous mixtures, from tobacco smoke to petroleum and asphaltene combustion products. At high temperatures, C-H bond rupture produces various dehydro radical isomers. We have used the spin-flip formulation of equation-of-motion coupled cluster theory with single and double substitutions (EOM-SF-CCSD) to characterize the energies and wave functions of the lowest lying singlet and triplet states of the diradical (2,3), (2,4), (2,5), and (3,4) di-dehydro isomers of pyrrole, furan, and thiophene.

Statistical Coupling Analysis Predicts Correlated Motions in Dihydrofolate Reductase.

Dihydrofolate reductase (DHFR), due to its universality and the depth with which it has been studied, is a model system in the study of protein dynamics. Myriad previous works have identified networks of residues in positions near to and remote from the active site that are involved in the dynamics. For example, specific mutations on the Met20 loop in DHFR (N23PP/S148A) are known to disrupt millisecond-time scale motions as well as reduce catalytic activity.

Statistical Coupling Analysis Predicts Correlated Motions in Dihydrofolate Reductase.

The role of dynamics in enzymatic function is a highly debated topic. Dihydrofolate reductase (DHFR), due to its universality and the depth with which it has been studied, is a model system in this debate. Myriad previous works have identified networks of residues in positions near to and remote from the active site that are involved in dynamics and others that are important for catalysis.

Advances, opportunities, and challenges in methods for interrogating the structure activity relationships of natural products.

Time span in literature: 1985-early 2024Natural products play a key role in drug discovery, both as a direct source of drugs and as a starting point for the development of synthetic compounds. Most natural products are not suitable to be used as drugs without further modification due to insufficient activity or poor pharmacokinetic properties. Choosing what modifications to make requires an understanding of the compound's structure-activity relationships.