PubMed

Publication Type of Publication Year of Publication
Quantifying the Influence of the Crowded Cytoplasm on Small Molecule Diffusion. Journal Article 2016
Understanding Ion Binding Affinity and Selectivity in β-Parvalbumin Using Molecular Dynamics and Mean Spherical Approximation Theory. Journal Article 2016
Molecular Basis of S100A1 Activation at Saturating and Subsaturating Calcium Concentrations. Journal Article 2016
Molecular Basis of S100A1 Activation at Saturating and Subsaturating Calcium Concentrations. Journal Article 2016
On describing the optoelectronic characteristics of poly(benzodithiophene-co-quinoxaline)-fullerene complexes: the influence of optimally tuned density functionals. Journal Article 2016
Polarization Energies at Organic-Organic Interfaces: Impact on the Charge Separation Barrier at Donor-Acceptor Interfaces in Organic Solar Cells. Journal Article 2016
Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors. Journal Article 2016
Intrinsic Properties of Two Benzodithiophene-Based Donor--Acceptor Copolymers Used in Organic Solar Cells: A Quantum-Chemical Approach. Journal Article 2016
Strain effects on the work function of an organic semiconductor. Journal Article 2016
Enzyme localization, crowding, and buffers collectively modulate diffusion-influenced signal transduction: Insights from continuum diffusion modeling. Journal Article 2015
Erratum: "Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation" J. Chem. Phys. 140, 174106 (2014) . Journal Article 2015
Effects of HCM cTnI mutation R145G on troponin structure and modulation by PKA phosphorylation elucidated by molecular dynamics simulations. Journal Article 2015
Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores. Journal Article 2015
Nonlinear Optical Properties of X(C6H5)4 (X = B(-), C, N(+), P(+)): A New Class of Molecules with a Negative Third-Order Polarizability. Journal Article 2015
n-Dopants Based on Dimers of Benzimidazoline Radicals: Structures and Mechanism of Redox Reactions. Journal Article 2015
Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State. Journal Article 2015
Molecular-Scale Understanding of Cohesion and Fracture in P3HT:Fullerene Blends. Journal Article 2015
The fate of phenothiazine-based redox shuttles in lithium-ion batteries. Journal Article 2015
N-substituted phenothiazine derivatives: how the stability of the neutral and radical cation forms affects overcharge performance in lithium-ion batteries. Journal Article 2015
Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers. Journal Article 2014
Electrostatic channeling in P. falciparum DHFR-TS: Brownian dynamics and Smoluchowski modeling. Journal Article 2014
Computational studies of the effect of the S23D/S24D troponin I mutation on cardiac troponin structural dynamics. Journal Article 2014
Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation. Journal Article 2014
A model study of sequential enzyme reactions and electrostatic channeling. Journal Article 2014
Computational modeling of subcellular transport and signaling. Journal Article 2014

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