Concept

Transition state

Related publications (156)

Air mediated dynamics of droplet impact on a smooth, solid surface

Before a falling drop can contact a solid surface, it must displace the air beneath it. Recent calculations and experiments show that as the drop approaches the surface, the air fails to drain, and instead compresses. As the air compresses, the pressure in ...

2014

Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase

Matteo Dal Peraro, Andrea Cavalli, Marco Stenta

Type II topoisomerase (topoII) is a metalloenzyme targeted by clinical antibiotics and anticancer agents. Here, we integrate existing structural data with molecular simulation and propose a model for the yet uncharacterized structure of the reactant state ...

Amer Chemical Soc2013

Advances in the theory of III-V nanowire growth dynamics

Nanowire (NW) crystal growth via the vapour-liquid-solid mechanism is a complex dynamic process involving interactions between many atoms of various thermodynamic states. With increasing speed over the last few decades many works have reported on various a ...

Institute of Physics2013

Structural cluster analysis of chemical reactions in solution

Fabio Pietrucci

We introduce a simple and general approach to the problem of clustering structures from atomic trajectories of chemical reactions in solution. By considering distance metrics which are invariant under permutation of identical atoms or molecules, we demonst ...

Amer Inst Physics2013

For Coordination, State Component Transitions

Simon Bliudze, Anastasia Mavridou, Radoslaw Szymanek, Alina Zolotukhina

Coordinating component behaviour and, in particular, concurrent access to resources is among the key difficulties of building large concurrent systems. To address this, developers must be able to manipulate high-level concepts, such as Finite State Machine ...

2013

Integration of BIP into Connectivity Factory: Implementation

Simon Bliudze, Anastasia Mavridou, Radoslaw Szymanek, Alina Zolotukhina

2013

Ab Initio Simulations of Activated Processes

This thesis is devoted to the study of activated processes at the nanoscale by means of state-of-the-art computer simulations. On the one hand, we are interested in addressing specific aspects of chemico-physical processes of great practical importance, na ...

EPFL2013

Signatures of a Pressure-Induced Topological Quantum Phase Transition in BiTeI

Helmuth Berger

We report the observation of two signatures of a pressure-induced topological quantum phase transition in the polar semiconductor BiTeI using x-ray powder diffraction and infrared spectroscopy. The x-ray data confirm that BiTeI remains in its ambient-press ...

Amer Physical Soc2013

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

Ursula Röthlisberger, Thomas Rizzo, Ivano Tavernelli, Natalia Nagornova, Matteo Guglielmi

We benchmark the performance of various computational approaches, ranging from the classical nonpolarizable force fields AMBER FF96 and FF99SB, the polarizable force fields AMBER FF02polEP and AMOEBAbio09 to the semiempirical DFT method SCC-DFTB. The test ...

Wiley-Blackwell2013

Testing the diffusing boundary model for the helix-coil transition in peptides

Beat Fierz

The dynamics of peptide α-helices have been studied extensively for many years, and the kinetic mechanism of the helix-coil dynamics has been discussed controversially. Recent experimental results have suggested that equilibrium helix-coil dynamics are gov ...

2013

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