Heather Mayes

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  Modeling Proton Transport in Transmembrane Proteins with Reactive Molecular Dynamics
  Heather Mayes
  Proton transport via transmembrane transporters is vital to cellular function, yet many mechanistic questions remain unanswered. These mechanisms are difficult to study experimentally or computationally due to the involved complex interplay of dynamics on multiple length- and timescales, including chemical reactions (protonation/deprotonation events) that are coupled to solvation and biomolecular dynamics and conformational changes. Multistate reactive molecular mechanics (MS-RMD) describes reactive processes in a classical MD framework, thereby enabling the computational efficiency necessary to model transmembrane protein dynamics while still capturing the charge delocalization and fast bond-cleavage and bond-formation events of proton transfer (i.e., Grotthuss shuttling). This talk will introduce the MS-RMD mathematical formulation and explain how this framework can uncover key mechanistic insights into transmembrane proton transport. Three examples will describe how the method is applied and verified against experimental results.