Pachter R. – TechConnect Briefs

A Comparative Theoretical Study of Carbon and Boron-Nitride Single-wall Nanotubes

Akdim B., Duan X., Adams W.W., Pachter R., Air Force Research Laboratory, US

In this study, we focus on a comprehensive theoretical comparison between CNTs and BN-NTs, particularly for the radial breathing modes (RBMs), which are characteristic of nanotubes and do not have any corresponding modes in the [...]

Solving the Protein Structure Prediction Problem Through a Multiobjective Genetic Algorithm

Day R.O., Zydallis J.B., Lamont G.B., Pachter R., Air Force Institute of Technology, US

The Protein Structure Prediction (PSP) problem is a Grand Challenge problem among biochemists, computer scientists and engineers alike. Solving this problem involves correctly predicting the geometrical conformation of a fully folded protein. This paper focuses [...]

Detecting Secondary Peptide Structures by Scaling a Genetic Algorithm

Michaud S.R., Zydallis J.B., Lamont G.B., Pachter R., Air Force Institute of Technology, US

The ability to accurately predict a polypeptide's molecular structure given its amino acid sequence is important to numerous scientific, medical, and engineering applications. Studies have been conducted in the application of Genetic Algorithms (GAs) to [...]

New Materials Design.Free-Base Porphyrin and Its Meso-Tetrahalogenated Derivatives

Nguyen K.A., Pachter R., Air Force Research Laboratory, US

Ab initio electronic structure theory has been applied to predict the structures and electronic spectra of free-base porphyrin (PH2) and its meso-tetrahalogenated derivatives (m-PX8H2, X = F, Cl, Br). Structures, singlet-triplet energy gaps, and electronic [...]