Lee Pedersen s work in theoretical and computational chemistry and biochemistry

Abstract

Nature at the lab level in biology and chemistry can be described by the application of quantum mechanics. In many cases, a reasonable approximation to quantum mechanics is classical mechanics realized through Newton's equations of motion. Dr. Pedersen began his career using quantum mechanics to describe the properties of small molecular complexes that could serve as models for biochemical systems. To describe large molecular systems required a drop-back to classical means and this led surprisingly to a major improvement in the classical treatment of electrostatics for all molecules, not just biological molecules. Recent work has involved the application of quantum mechanics for the putative active sites of enzymes to gain greater insight into the key steps in enzyme catalysis.

Accelerated molecular dynamics simulation analysis of MSI-594 in a lipid bilayer

“…37 The cut-off value was set at 10 Å for the calculation of all short-range interactions, while long-range interactions were measured using particle mesh Ewald method. 38 RATTLE 39 and SETTLE 40 algorithms were used to restrain all bond lengths that involve hydrogen atoms.…”

Improved Thermoelectric Properties of N-Type Mg3Sb2 through Cation-Site Doping with Gd or Ho

“…Mg 3 Sb 2 -based TE materials have recently attracted considerable research interest largely because of the successful n-type doping that is crucial to achieving exceptional zT values. − Effective n-type dopants are essential to realize superior n-type TE performance in Mg 3 Sb 2 -based materials. Tellurium was first discovered as an efficient n-type dopant on the anion sites and high zT values above 1.5 were reported in n-type Te-doped Mg 3 + δ Sb 1.5 Bi 0.5 . − Other chalcogens including selenium and sulfur were also studied and proved to be effective n-type dopants, , but they were found to be less effective than tellurium since they show higher substitutional defect formation energies .…”

“…Mg 3 Sb 2 -based TE materials have recently attracted considerable research interest largely because of the successful n-type doping that is crucial to achieving exceptional zT values. − Effective n-type dopants are essential to realize superior n-type TE performance in Mg 3 Sb 2 -based materials. Tellurium was first discovered as an efficient n-type dopant on the anion sites and high zT values above 1.5 were reported in n-type Te-doped Mg 3 + δ Sb 1.5 Bi 0.5 . − Other chalcogens including selenium and sulfur were also studied and proved to be effective n-type dopants, , but they were found to be less effective than tellurium since they show higher substitutional defect formation energies . Afterward, continuous theoretical efforts − with extrinsic defect calculations have resulted in the experimental discovery of many promising n-type cation-site dopants including La, Y, , Sc, , Pr, Ce, Tm, and Nd. , Due to lower defect formation energies, most of these n-type cation-site dopants have been found to be more effective in tuning the electron concentration than anion-site dopants. − Several other lanthanides, that is, Gd, Ho, and Lu, recently have been theoretically predicted to be potential candidates for n-type doping; however, they have not been experimentally confirmed.…”