A model study of sequential enzyme reactions and electrostatic channeling

C Eun, PM Kekenes-Huskey, VT Metzger… - The Journal of …, 2014 - pubs.aip.org
We study models of two sequential enzyme-catalyzed reactions as a basic functional
building block for coupled biochemical networks. We investigate the influence of enzyme …

Diffusion toward non-overlapping partially reactive spherical traps: Fresh insights onto classic problems

DS Grebenkov - The Journal of Chemical Physics, 2020 - pubs.aip.org
Several classic problems for particles diffusing outside an arbitrary configuration of non-
overlapping partially reactive spherical traps in three dimensions are revisited. For this …

Structural and dynamic basis of substrate permissiveness in hydroxycinnamoyltransferase (HCT)

YC Chiang, O Levsh, CK Lam, JK Weng… - PLoS computational …, 2018 - journals.plos.org
Substrate permissiveness has long been regarded as the raw materials for the evolution of
new enzymatic functions. In land plants, hydroxycinnamoyltransferase (HCT) is an essential …

Theory of diffusion-influenced reactions in complex geometries

M Galanti, D Fanelli, SD Traytak… - Physical Chemistry …, 2016 - pubs.rsc.org
Chemical transformations involving the diffusion of reactants and subsequent chemical
fixation steps are generally termed “diffusion-influenced reactions”(DIR). Virtually all …

Quantifying the influence of the crowded cytoplasm on small molecule diffusion

PM Kekenes-Huskey, CE Scott… - The Journal of Physical …, 2016 - ACS Publications
Cytosolic crowding can influence the thermodynamics and kinetics of in vivo chemical
reactions. Most significantly, proteins and nucleic acid crowders reduce the accessible …

Semi-analytical computation of Laplacian Green functions in three-dimensional domains with disconnected spherical boundaries

DS Grebenkov, SD Traytak - Journal of Computational Physics, 2019 - Elsevier
The generalized method of separation of variables (GMSV) is applied to solve boundary
value problems for the Laplace operator in three-dimensional domains with disconnected …

Co-localization and confinement of ecto-nucleotidases modulate extracellular adenosine nucleotide distributions

H Rahmaninejad, T Pace, S Bhatt, B Sun… - PLoS computational …, 2020 - journals.plos.org
Nucleotides comprise small molecules that perform critical signaling roles in biological
systems. Adenosine-based nucleotides, including adenosine tri-, di-, and mono-phosphate …

Conformation-controlled binding kinetics of antibodies

M Galanti, D Fanelli, F Piazza - Scientific Reports, 2016 - nature.com
Antibodies are large, extremely flexible molecules, whose internal dynamics is certainly key
to their astounding ability to bind antigens of all sizes, from small hormones to giant viruses …

Diffusion-influenced reaction rates for active “sphere-prolate spheroid” pairs and Janus dimers

SD Traytak, DS Grebenkov - The Journal of Chemical Physics, 2018 - pubs.aip.org
The purpose of this paper is twofold. First, we provide a concise introduction to the
generalized method of separation of variables for solving diffusion problems in canonical …

Molecular and subcellular-scale modeling of nucleotide diffusion in the cardiac myofilament lattice

PM Kekenes-Huskey, T Liao, AK Gillette, JE Hake… - Biophysical journal, 2013 - cell.com
Contractile function of cardiac cells is driven by the sliding displacement of myofilaments
powered by the cycling myosin crossbridges. Critical to this process is the availability of ATP …