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Computational chemistry

Combining multi-scale modelling methods to decipher molecular motions of a branching sucrase from glycoside-hydrolase family 70

Akli Ben Imeddourene, Jérémy Esque, Isabelle André

3D similarities between the binding sites of monoaminergic target proteins

Gabriel Núñez-Vivanco, Angélica Fierro, [ ... ], Miguel Reyes-Parada

In Silico evaluation and identification of fungi capable of producing endo-inulinase enzyme

Jayaram Chikkerur, Ashis Kumar Samanta, [ ... ], Pratheepa Maria

Dissecting conformational changes in APP’s transmembrane domain linked to ε-efficiency in familial Alzheimer’s disease

Alexander Götz, Christina Scharnagl

The role of phenolic OH groups of flavonoid compounds with H-bond formation ability to suppress amyloid mature fibrils by destabilizing β-sheet conformation of monomeric Aβ17-42

Sahar Andarzi Gargari, Abolfazl Barzegar, Alireza Tarinejad

Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties

Jefferson A. Rocha, Nayra C. S. Rego, [ ... ], Francisco C. A. Lima

Protein dynamic communities from elastic network models align closely to the communities defined by molecular dynamics

Sambit Kumar Mishra, Robert L. Jernigan

Screening and identification of potential PTP1B allosteric inhibitors using in silico and in vitro approaches

Ranajit Nivrutti Shinde, G. Siva Kumar, Shahbaz Eqbal, M. Elizabeth Sobhia

Modulating D-amino acid oxidase (DAAO) substrate specificity through facilitated solvent access

Kalyanasundaram Subramanian, Artur Góra, [ ... ], Peter J. Schaap

Computational study on a puzzle in the biosynthetic pathway of anthocyanin: Why is an enzymatic oxidation/ reduction process required for a simple tautomerization?

Hajime Sato, Chao Wang, [ ... ], Masanobu Uchiyama

Insight into the substrate specificity change caused by the Y227H mutation of α-glucosidase III from the European honeybee (Apis mellifera) through molecular dynamics simulations

Pratchaya Pramoj Na Ayutthaya, Chanpen Chanchao, Surasak Chunsrivirot

The potential impact of carboxylic-functionalized multi-walled carbon nanotubes on trypsin: A Comprehensive spectroscopic and molecular dynamics simulation study

Maryam Noordadi, Faramarz Mehrnejad, [ ... ], Bijan Ranjbar

Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Christopher R. Ellis, Naomi L. Kruhlak, [ ... ], Lidiya Stavitskaya

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