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Heterogeneity of Hydroxyl and Deuteroxyl Groups on the Surface of TiO2Polymorphs
Abstract Potentiometric titration data from pure rutile, anatase, and a commercial fumed titania (Degussa P25) were analyzed in terms of proton binding isotherms from which proton affinityExpand
Collision-Induced Dissociation of Electrosprayed Protein Complexes: An All-Atom Molecular Dynamics Model with Mobile Protons.
This work combines atomistic force fields (such as OPLS/AA and CHARMM36) with a proton hopping algorithm, focusing on the tetrameric complexes transthyretin and streptavidin, providing the most detailed account to date of the mechanism whereby noncovalent protein complexes disassemble during CID. Expand
Analysis of bimodal thermally-induced denaturation of type I collagen extracted from calfskin
The most widely occurring collagen in the extracellular matrix of the mammalian tissues – type I collagen has attracted huge interest from both theoretical and practical points of view. The resultsExpand
Proton Affinity Distributions of TiO2-SiO2 and ZrO2-SiO2 Mixed Oxides and Their Relationship to Catalyst Activities for 1-Butene Isomerization
Proton-releasing properties at the oxide/aqueous solution interface were examined as a function of pH for two series of mixed oxide aerogels and their pure oxide components using potentiometricExpand
Functional, fractal nonlinear response with application to rate processes with memory, allometry, and population genetics
A functional generalization of fractal scaling laws applied to response problems as well as to probability distributions is given, which expresses the logarithm of a response at a given state as a superposition of the values of theLogarithms of the excitations at different states. Expand
Surface dynamics in tin dioxide-containing catalysts II. Competition between water and oxygen adsorption on polycrystalline tin dioxide
The interaction of polycrystalline tin dioxide with traces of water contained in argon or in oxygen during repeated temperature cycling between 20 and 400 °C has been followed by measuring in situExpand
Mechanism of Protein Supercharging by Sulfolane and m-Nitrobenzyl Alcohol: Molecular Dynamics Simulations of the Electrospray Process.
This work uses molecular dynamics simulations to examine how supercharging agents (SCAs) affect the behavior of ESI nanodroplets and provides the first atomistic view of the supercharging mechanism. Expand
Quercetin Influence on Thermal Denaturation of Bovine Serum Albumin.
The effect of quercetin (QUER) binding on bovine serum albumin (BSA) thermal denaturation was systematically investigated by means of differential scanning calorimetry (DSC), and the most relevant effect of QUER is manifested in the modification of the two-step thermal fingerprint of protein denaturation. Expand
How to run molecular dynamics simulations on electrospray droplets and gas phase proteins: Basic guidelines and selected applications.
This review is geared primarily towards experimentalists who wish to adopt MD simulations as a complementary research tool, and discusses a simple strategy that captures the mobile nature of H+ within gaseous biomolecules. Expand
Complex interaction of caffeic acid with bovine serum albumin: calorimetric, spectroscopic and molecular docking evidence
Herein, the interaction between caffeic acid (CA), a hydroxycinnamic acid with favorable health impacts through the prevention of degenerative pathologies, and bovine serum albumin (BSA) wasExpand