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Escaping from an Ultracold Inferno: Computational Chemistry at a New Frontier in the...

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Johannes Kreutzer Peter Blaha Muhammad Ans Khurshid Ayub Sambhu N. Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents Z. Nagarajan R. Xin Chen Ya Fan Zhao Jenkins Michael A.

Computational Chemistry - American Chemical Society

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Your datasets will also be searchable on Mendeley Data Search, which includes nearly 11 million indexed datasets. For more information, visit Mendeley Data. Yi-Ming Wen. Daniel Lambrecht. Zhan Chen Di Hou Our laboratory is focusing on advanced analyses of protein 3D structures, processing data from next generation sequencing and predicting of physico-chemical properties of organic molecules. We use a wide spectrum of state-of-the-art computational techniques to study structure and dynamics of short peptides, proteins, enzymes, and short nucleic fragments. Our main attempt is to understand how these biomolecules are assembled in space and how their structure is related to their function.

We use a molecular docking to predict unknown structures of complexes between proteins and small molecules. Interactions are studied by several approaches ranging from very precise quantum chemical calculations to methods employing molecular mechanics. The understanding of reaction mechanisms is essential step in rational design of enzyme inhibitors that might act as drugs. Various techniques to explore complicated potential free energy surfaces are used. Developed techniques are used to study nucleases, glycotransferases and glycohydrolase enzymes.

What are the challenges and solutions in theoretical chemistry?

Structure, stability and reactivity of supramolecular systems are studied by molecular modeling techniques, including both quantum and molecular mechanics approaches. Key molecules in our projects are glycoluril oligomers such as cucurbit[n]urils and bambus[n]urils. We study their interactions with various organic and inorganic guests. Our main attention is focused on reliable description of forces leading to complex assembly, which might be used in rational host modifications providing desired properties.


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