George A. Pantelopulos

I am a post-doctoral scholar working under the supervision of Robert Best and the Laboratory of Chemical Physics at NIH/NIDDK.

I recently completed my PhD with John E. Straub of the Boston University Chemistry Department. My new focus is on modeling of collagen and the extracellular matrix with atomistic accuracy with a focus toward reproduction of multiscale mechanics. This website is used to occasionally catalogue write-ups on theory, analysis, and software for sharing with colleagues.

Extramembrane β-strands control homodimerization of C99

less than 1 minute read

Recently, one of the last manuscripts prepared during my PhD work was published in PNAS as

“Formation of extramembrane β-strands controls dimerization of transmembrane helices in amyloid precursor protein C99” George A. Pantelopulos, Daisuke Matsuoka, James M. Hutchison, Charles R. Sanders, Yuji Sugita, John E. Straub, & D. Thirumalai, PNAS 119 (52) 2022 doi:10.1073/pnas.2212207119

We were contacted by several people regarding access to the manuscript and data. The simulation inputs and data, and NMR data can be viewed on Mendeley as DOI:10.17632/j6rtdskrvc.1. And the manuscript can be accessed here.

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MolPainter and MolSolvator

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Tools for building and solvating complex, planar molecular systems of arbitrary molecular composition and placement via painting.

OpenMM Tutorial

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I post the slides and tutorial scripts for an introductory OpenMM tutorial intended to showcase OpenMM’s features (and, by necessity, complexity).