We have studied the dependence of the chemical reaction mechanism of L-lactate dehydrogenase (LDH) on the protonation state of titratable residues and on the level of the quantum mechanical (QM) description by means of hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods; this methodology has allowed clarification of the timing of the hydride transfer and proton transfer components th...

Lincosamides are a class of antibiotics used both in clinical and veterinary practice for a wide range of pathogens. This group of drugs inhibits the activity of the bacterial ribosome by binding to the 23S RNA of the large ribosomal subunit and blocking protein synthesis. Currently, three X-ray structures of the ribosome in complex with clindamycin are available in the Protein Data Bank, which...

The two striking components of retina, i.e., the light sensitive neural layer in the eye, by which it responds to light are (the three types of) color sensitive Cones and color insensitive Rods (which outnumber the cones 20:1). The interaction between electromagnetic radiation and these photoreceptors (causing transitions between cisand transstates of rhodopsin molecules in the latter) offers a...

An atomic force microscope was used to study single-electron motion in nanotube quantum dots. By applying a voltage to the microscope tip, the number of electrons occupying the quantum dot could be changed, causing Coulomb oscillations in the nanotube conductance. Spatial maps of these oscillations were used to locate individual dots and to study the electrostatic coupling between the dot and t...

The finite temperature real time ¯ h 2 corrections in quantum mechanics Abstract We study non-perturbative real time correlation functions at finite temperature. In order to see whether the classical term gives a good approximation in the high temperature limit T ≫ ¯ hω, we consider the first ¯ h 2 quantum corrections. We find that for the simplest non-trivial case, the quantum mechanical anhar...

The accuracy of non-Born-Oppenheimer (electronically nonadiabatic) semiclassical trajectory methods for simulations of "deep quantum" systems is reevaluated in light of recent quantum mechanical calculations of the photodissociation of the Na...FH van der Waals complex. In contrast to the conclusion arrived at in an earlier study, semiclassical trajectory methods are shown to be qualitatively a...

Despite significant progress made in the past decades, it remains extremely challenging to investigate the dissociative chemisorption dynamics of molecular species on surfaces at a full-dimensional quantum mechanical level, in particular for polyatomic-surface reactions. Here we report, to the best of our knowledge, the first full-dimensional quantum dynamics study for the dissociative chemisor...

We develop an approach for dynamical (ω > 0) embedding of mixed quantum mechanical (QM)/classical (or more precisely QM/electrodynamics) systems with a quantum sub-region, described by time-dependent density functional theory (TDDFT), within a classical sub-region, modeled here by the recently proposed near-field (NF) method. Both sub-systems are propagated simultaneously and are coupled throug...

The principle focus of research in our laboratory lies in the study of interacting electronic systems in low dimensional semiconductor structures. Systems in which electrons exist purely in two or one dimensions and even small boxes (quantum dots) containing as few as one electron can now be produced with relative ease. While simple quantum mechanical calculations determine the motion of a sing...