Andrew D. Geragotelis

Instructor facilitation mediates students’ negative perceptions of active learning instruction

Elizabeth S. Park, Ashley N. Harlow, Amir AghaKouchak, Brigette Baldi et autres

Studies have demonstrated students' resistance to active learning, despite evidence illustrating that their learning is improved relative to students in lectures. Specifically, while active learning and group work are effective at engaging students in their learning process, studies report that students' perceptions …

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Anomalous Diffusion of Peripheral Membrane Signaling Proteins from All-Atom Molecular Dynamics Simulations

Andrew D. Geragotelis, J. Alfredo Freites, Douglas J. Tobias

Peripheral membrane proteins bind transiently to membrane surfaces as part of many signaling pathways. The bound proteins perform two-dimensional (2-D) diffusion on the membrane surface during the recruitment function. To better understand the interplay between the 2-D diffusion of these protein domains …

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Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations

Victoria T. Lim, Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites et autres

Hv1 is a voltage-gated proton channel whose main function is to facilitate extrusion of protons from the cell. The development of effective channel blockers for Hv1 can lead to new therapeutics for the treatment of maladies related to Hv1 dysfunction. Although the …

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Voltage-dependent structural models of the human Hv1 proton channel from long-timescale molecular dynamics simulations

Andrew D. Geragotelis, Mona L. Wood, Hendrik Göddeke, Liang Hong et autres

The voltage-gated Hv1 proton channel is a ubiquitous membrane protein that has roles in a variety of cellular processes, including proton extrusion, pH regulation, production of reactive oxygen species, proliferation of cancer cells, and increased brain damage during ischemic stroke. A crystal …

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Insights on Small Molecule Binding to the Hv1 Proton Channel from Free Energy Calculations with Molecular Dynamics Simulations

Victoria T. Lim, Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites et autres

Hv1 is a voltage-gated proton channel whose main function is to facilitate extrusion of protons from the cell. The development of effective channel blockers for Hv1 can lead to new therapeutics for the treatment of maladies related to Hv1 dysfunction. Although the …

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Insights on Small Molecule Binding to the Hv1 Proton Channel from Free Energy Calculations with Molecular Dynamics Simulations

Victoria T. Lim, Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites et autres

Hv1 is a voltage-gated proton channel whose main function is to facilitate extrusion of protons from the cell. The development of effective channel blockers for Hv1 can lead to new therapeutics for the treatment of maladies related to Hv1 dysfunction. Although the …

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Voltage-Dependent Profile Structures of a Kv-Channel via Time-Resolved Neutron Interferometry

Andrey Y. Tronin, Lina J. Maciunas, Kimberly C. Grasty, Patrick J. Loll et autres

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Computational Insights on Small Molecule Binding to the Hv1 Proton Channel

Victoria T. Lim, Nathan M. Lim, Andrew D. Geragotelis, J. Alfredo Freites et autres

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A Study of Voltage-Gated Ion Channels and the Anomalous Diffusion of Membrane Proteins using Molecular Simulations

Andrew D. Geragotelis

Molecular Dynamics simulations were used to study a variety of biophysical systems. The first of these used multi-microsecond simulations to model the activation of the Hv1 voltage-gated proton channel under a depolarizing membrane potential. The generated model reproduced several important experimental measurements …

Integrating Computational Chemistry in the General Chemistry Laboratory

Andrew D. Geragotelis, Kimberly D. Edwards

Computational Chemistry and molecular modeling have become important tools in many areas of chemistry research. In order to introduce students to these tools and provide visual models of chemical processes, several computational studies are proposed for a general chemistry laboratory course. The …

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Multi-Microsecond Molecular Dynamics Simulations of the HV1 Proton Channel

Andrew D. Geragotelis, Mona L. Wood, Hendrik Goeddeke, Saleh Riahi et autres

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Surface Deposition Resulting from Collisions between Diglycine and Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces

Andrew D. Geragotelis, George L. Barnes

We report results from quantum mechanics/molecular mechanics (QM/MM) direct dynamics simulations of hyper-thermal collisions between N-protonated diglycine (gly 2 -H + ) and a chemically modified (−COCl headgroup placed on the center chain) octanethiolate self-assembled monolayer (SAM) surfaces. Both fragmentation and reactivity …

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