Mixed quantum mechanical/molecular mechanical simulation of biological systems
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The stereospecific oxidative decomposition of urate into allantoin is the core of purine catabolism in many organisms. The spontaneous decomposition of upstream intermediates and the nonenzymatic racemization of allantoin lead to an accumulation of (R)-all ...
Architectural structures such as buildings, towers, bridges and roofs are of fundamental importance in urban environments. Their design, planing, construction and maintenance carry numerous challenges in engineering due to the complex interplay of material ...
In this work, we studied the catalytic mechanism of human pancreatic α-amylase (HPA). Our goal was to determine the catalytic mechanism of HPA with atomic detail using computational methods. We demonstrated that the HPA catalytic mechanism consists of two ...
Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...
Despite many years of intensive research there still remain many unresolved questions in powder and ceramic technology. A majority of these issues are linked to interfacial phenomena of atomic scale origin, which makes their experimental investigation very ...
The Fatty Acid Amide Hydrolase (FAAH) enzyme is a membrane-bound serine hydrolase responsible for the deactivating hydrolysis of a family of naturally occurring fatty acid amides. FAAH is a critical enzyme of the endocannabinoid system, being mainly respon ...
The jamming scenario of disordered media, formulated about ten years ago, has in recent years been advanced by analyzing model systems of granular media. This has led to various new concepts that are increasingly being explored a variety of systems. This c ...
The vehicle routing problem with cross-dock selection is a variant of the vehicle routing problem containing spatial and load synchronization constraints by which products are transferred and processed via at least one cross-dock. This paper presents a mat ...
We consider the dynamics of a Bose-Einstein condensate with two internal states, coupled through a coherent drive. We focus on a specific quench protocol, in which the sign of the coupling field is suddenly changed. At a mean-field level, the system is tra ...
Designing and implementing a public transport system that enables equal access conditions to daily opportunities is a central challenge in our cities today. In this framework, a wide array of issues is incorporated, particularly a social dimension of trans ...