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Computational chemistry

The edible seaweed Laminaria japonica contains cholesterol analogues that inhibit lipid peroxidation and cyclooxygenase enzymes

Xingyu Lu, Amila A. Dissanayake, [ ... ], Muraleedharan G. Nair

Test study and molecular dynamics simulation of Fe³⁺ modified TiO₂ absorbing automobile exhaust

Feng Lai, Hongliang Zhang, Kongfa Zhu, Man Huang

Machine learning classification of trajectories from molecular dynamics simulations of chromosome segregation

David Geisel, Peter Lenz

Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius

Harmilan Kaur Mangat, Manisha Rani, [ ... ], Parveen Chhuneja

Interaction between β-lactoglobulin and EGCG under high-pressure by molecular dynamics simulation

Yechuan Huang, Xicai Zhang, Huayi Suo

Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study

Mamaru Bitew, Tegene Desalegn, [ ... ], Rajalakshmanan Eswaramoorthy

Mutational landscape of SARS-CoV-2 genome in Turkey and impact of mutations on spike protein structure

Ozden Hatirnaz Ng, Sezer Akyoney, [ ... ], Ugur Ozbek

Gene mining, codon optimization and analysis of binding mechanism of an aldo-keto reductase with high activity, better substrate specificity and excellent solvent tolerance

Wei Jiang, Xiaoli Fu, Weiliang Wu

Blood bank storage of red blood cells increases RBC cytoplasmic membrane order and bending rigidity

Sebastian Himbert, Syed M. Qadri, [ ... ], Maikel C. Rheinstädter

Protein conformational transitions explored by a morphing approach based on normal mode analysis in internal coordinates

Byung Ho Lee, Soon Woo Park, Soojin Jo, Moon Ki Kim

Expanding the clinical phenotype associated with NIPAL4 mutation: Study of a Tunisian consanguineous family with erythrokeratodermia variabilis—Like Autosomal Recessive Congenital Ichthyosis

Cherine Charfeddine, Nadia Laroussi, [ ... ], Houda Hammami-Ghorbel

Tau fibril with membrane lipids: Insight from computational modeling and simulations

Prechiel A. Barredo, Marvin Jose F. Fernandez, Christopher E. Ambe, Mannix P. Balanay

Effect of identified non-synonymous mutations in DPP4 receptor binding residues among highly exposed human population in Morocco to MERS-CoV through computational approach

Anass Abbad, Latifa Anga, [ ... ], Jalal Nourlil

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