Kraft lignin fast (catalytic) pyrolysis for the production of high value-added chemicals (HVACs): A techno-economic screening of valorization pathways.

This paper presents a techno-economic analysis (TEA) of six (6) scenarios of the kraft lignin catalytic (CFP) and thermal (TFP) fast pyrolysis towards the production of high value-added chemicals (HVACs) and electric energy, based on experimental data from our previous work. ASPEN PLUS was used to simulate the proposed plants/scenarios and retrofitted custom-based economic models that were developed in Microsoft EXCEL. The results showed that scenarios 1 and 2 in which the produced bio-oil is used as fuel for electricity production are the most cost-deficient.

Interactive Flexible-Receptor Molecular Docking in Virtual Reality Using DockIT.

Interactive docking enables the user to guide and control the docking of two biomolecules into a binding pose. It is of particular use when the binding site is known and is thought to be applicable to structure-based drug design (SBDD) and educating students about biomolecular interactions. For SBDD, it enables expertise and intuition to be brought to bear in the drug design process.

DockIT: a tool for interactive molecular docking and molecular complex construction.

Summary: DockIT is a tool that has a unique set of physical and graphical features for interactive molecular docking. It enables the user to bring a ligand and a receptor into a docking pose by controlling relative position and orientation, either with a mouse and keyboard, or with a haptic device. Atomic interactions are modelled using molecular dynamics-based force-fields with the force on the ligand being felt on a haptic device.

Virtual Environment for Studying the Docking Interactions of Rigid Biomolecules with Haptics.

Haptic technology facilitates user interaction with the virtual world via the sense of touch. In molecular docking, haptics enables the user to sense the interaction forces during the docking process. Here we describe a haptics-assisted interactive software tool, called Haptimol_RD, for the study of docking interactions.

Determination of locked interfaces in biomolecular complexes using Haptimol_RD.

Interactive haptics-assisted docking provides a virtual environment for the study of molecular complex formation. It enables the user to interact with the virtual molecules, experience the interaction forces via their sense of touch, and gain insights about the docking process itself. Here we use a recently developed haptics software tool, Haptimol_RD, for the rigid docking of protein subunits to form complexes.

Adaptive GPU-accelerated force calculation for interactive rigid molecular docking using haptics.

Molecular docking systems model and simulate in silico the interactions of intermolecular binding. Haptics-assisted docking enables the user to interact with the simulation via their sense of touch but a stringent time constraint on the computation of forces is imposed due to the sensitivity of the human haptic system. To simulate high fidelity smooth and stable feedback the haptic feedback loop should run at rates of 500Hz to 1kHz.

A real-time proximity querying algorithm for haptic-based molecular docking.

Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow us to study the binding process. Haptic-based docking provides an immersive virtual docking environment where the user can interact with and guide the molecules to their binding pose.