Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Physics
Pinning The Conformation Of A Protein (Cora) In A Solute Matrix With Selective Binding, Warin Rangubpit, Sunan Kitjaruwankul, Pornthep Sompornpisut, R. B. Pandey
Pinning The Conformation Of A Protein (Cora) In A Solute Matrix With Selective Binding, Warin Rangubpit, Sunan Kitjaruwankul, Pornthep Sompornpisut, R. B. Pandey
Faculty Publications
Conformation of a protein (CorA) is examined in a matrix with mobile solute constituents as a function of solute–residue interaction strength (f) by a coarse-grained model with a Monte Carlo simulation. Solute particles are found to reach their targeted residue due to their unique interactions with the residues. Degree of slowing down of the protein depends on the interaction strength f. Unlike a predictable dependence of the radius of gyration of the same protein on interaction in an effective medium, it does not show a systematic dependence on interaction due to pinning caused by the solute binding. …
Disorder By Design: A Data-Driven Approach To Amorphous Semiconductors Without Total-Energy Functionals, Dil K. Limbu, Stephen R. Elliott, Raymond Atta-Fynn, Parthapratim Biswas
Disorder By Design: A Data-Driven Approach To Amorphous Semiconductors Without Total-Energy Functionals, Dil K. Limbu, Stephen R. Elliott, Raymond Atta-Fynn, Parthapratim Biswas
Faculty Publications
X-ray diffraction, Amorphous silicon, Multi-objective optimization, Monte Carlo methods. This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a multiobjective optimization program, it has been shown that the problem can be solved accurately using a few structural constraints, but no total-energy functionals/forces, which describe the local chemistry of amorphous networks. The approach yields highly realistic models of amorphous silicon, with no or only a few coordination defects (≤1%), a narrow bond-angle distribution of width 9–11.5°, and an electronic gap …