The present Thesis looks at the problem of protein folding using Monte Carlo and Langevin simulations, three topics in protein folding have been studied: 1) the effect of confining potential barriers, 2) the effect of a static external field and 3) the design of amino acid sequences which fold in a short time and which have a stable native state (global minimum). Regarding the first topic, we studied the confinement of a small protein of 16 amino acids known as 1NJ0 (PDB code) which has a beta-sheet ...

Chromaffin cells release catecholamines by exocytosis, a process that includes vesicle docking, priming and fusion. Although all these steps have been intensively studied, some aspects of their mechanisms, particularly those regarding vesicle transport to the active sites situated at the membrane, are still unclear. In this work, we show that it is possible to extract information on vesicle motion in Chromaffin cells from the combination of Langevin simulations and amperometric measurements. We developed a numerical ...

Laser material interaction and structure formation in metals under controlled ultrashort laser pulse conditions are discussed in this work. A novel approach is presented describing the exact amount of energy deposited by a laser pulse in a gold surface, applicable under a variety of structuring conditions. The presented model is validated by a new introduced broad-band pump-probe reflectivity measurement method. A technique also applicable to investigate other phenomenas where 20 fs resolution combined with an octave ...

After an intense femtosecond-laser excitation extreme non-equilibrium conditions are induced in materials. The high photon density in such an ultrashort-laser pulse interacts directly with the electronic system of the material. By absorbing the photon energy the electrons are excited in high energy states, where they form a non-equilibrium distribution shortly after the excitation. Due to fast electron-electron scattering and cascading processes equilibrates the electronic system within several femtoseconds to a ...

Many ultrafast structural phenomena in solids at high fluences are related to the hardening or softening of particular lattice vibrations at lower fluences. In this paper we relate femtosecond-laser-induced phonon frequency changes to changes in the electronic density of states, which need to be evaluated only in the electronic ground state, following phonon displacement patterns. We illustrate this relationship for a particular lattice vibration of magnesium, for which we—surprisingly—find that there is both softening ...

The present thesis is a contribution to the study of laser-solid interaction. Despite the numerous applications resulting from the recent use of laser technology, there is still a lack of satisfactory answers to theoretical questions regarding the mechanism leading to the structural changes induced by femtosecond lasers in materials. We provide here theoretical approaches for the description of the structural response of different solids (cerium, samarium sulfide, bismuth and germanium) to femtosecond laser ...

A femtosecond-laser pulse can induce ultrafast nonthermal melting of various materials along pathways that are inaccessible under thermodynamic conditions, but it is not known whether there is any structural modification at fluences just below the melting threshold. Here, we show for silicon that in this regime the room-temperature phonons become thermally squeezed, which is a process that has not been reported before in this material. We find that the origin of this effect is the sudden femtosecond-laser-induc ...

Communication among secretory cells, neurons and other related cells is accompanied by a process called exocytosis, which consists in the release of neurotransmitters into the intercellular space. The neurotransmitter molecules are transported inside vesicles, which move towards the cell membrane. Once at an active site of the membrane, vesicles can undergo fusion with the membrane. As a result of fusion, a pore in the membrane is produced, through which neurotransmitter molecules leave the cell. Exocytosis is ...

Intensive, ultrakurze Laserpulse regen Festkörper in einen Zustand an, in dem die Elektronen hohe Temperaturen erlangen, während das Gitter kalt bleibt. Die heißen Elektronen beeinflussen das sog. Laser-angeregte interatomare Potential bzw. die Potentialenergiefläche, auf der die Ionen sich bewegen. Dieses kann neben anderen ultrakurzen Prozessen zu Änderungen der Phononfrequenzen (phonon softening oder phonon hardening) führen. Viele ultrakurze strukturelle Phänomene in Festkörpern hängen bei hohen Laseranregungen ...