49 citations · 514 across the 43 of their papers we have counts for
14 papers · 1 filter
Conformational dynamics modulating electron transfer
Dmitry V. Matyushov
Diffusional dynamics of the donor-acceptor distance in electron-transfer reactions are responsible for the appearance of a new time scale of diffusion over the distance of falloff…
Ergodicity breaking of iron displacement in heme proteins
Salman Seyedi, Dmitry V. Matyushov
We present a model of the dynamical transition of atomic displacements in proteins. Increased mean-square displacement at higher temperatures is caused by softening of the vibratio…
Solvated dissipative electro-elastic network model of hydrated proteins
Daniel R. Martin, Dmitry V. Matyushov
Elastic netwok models coarse grain proteins into a network of residue beads connected by springs. We add dissipative dynamics to this mechanical system by applying overdamped Lange…
On the Theory of Dielectric Spectroscopy of Protein Solutions
Dmitry V. Matyushov
We present a theory of the dielectric response of a solution containing large solutes, of a nanometer size, in a molecular solvent. It combines the molecular dipole moment of the s…
Dipolar response of hydrated proteins
Dmitry V. Matyushov
The paper presents an analytical theory and numerical simulations of the dipolar response of hydrated proteins. The effective dielectric constant of the solvated protein, represent…
Electrostatic fluctuations promote the dynamical transition in proteins
Dmitry V. Matyushov, Alexander Y. Morozov
Atomic displacements of hydrated proteins are dominated by phonon vibrations at low temperatures and by dissipative large-amplitude motions at high temperatures. A crossover betwee…
Cavity-water interface is polar
Allan D. Friesen, Dmitry V. Matyushov
We present the results of numerical simulations of the electrostatics and dynamics of water hydration shells surrounding Kihara cavities given by a Lennard-Jones (LJ) layer at the…
Ferroelectric hydration shells around proteins: Electrostatics of the protein/water interface
David N. LeBard, Dmitry V. Matyushov
Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric cluster with a large magnitude of its average dipole moment. The em…
Terahertz response of dipolar impurities in polar liquids: On anomalous dielectric absorption of protein solutions
D. V. Matyushov
A theory of radiation absorption by dielectric mixtures is presented. The coarse-grained formulation is based on the wavevector-dependent correlation functions of molecular dipoles…
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…