25 citations · 83 across the 11 of their papers we have counts for
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Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins
David N. LeBard, Dmitry V. Matyushov
Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of…
Energetics and Kinetics of Primary Charge Separation in Bacterial Photosynthesis
David N. LeBard, Vitaliy Kapko, Dmitry V. Matyushov
We report the results of Molecular Dynamics (MD) simulations and formal modeling of the free energy surfaces and reaction rates of primary charge separation in the reaction center…
Redox Entropy of Plastocyanin: Developing a Microscopic View of Mesoscopic Polar Solvation
David N. LeBard, Dmitry V. Matyushov
We report applications of analytical formalisms and Molecular Dynamics (MD) simulations to the calculation of redox entropy of plastocyanin metalloprotein in aqueous solution. The…
What are the benefits of bound (protonation) states for the electron-transfer kinetics?
Dmitry V. Matyushov
We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctu…
Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin
David N. LeBard, Dmitry V. Matyushov
We report the results of Molecular Dynamics simulations of electron transfer activation parameters of plastocyanin metalloprotein involved as electron carrier in natural photosynth…