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Electrostatics

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, [ ... ], Bilal Harieth Alrimawi

A DFT investigation on the potential of beryllium oxide (Be₁₂O₁₂) as a nanocarrier for nucleobases

Mahmoud A. A. Ibrahim, Maggie N. S. Hanna, [ ... ], Tamer Shoeib

Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

Mahmoud A. A. Ibrahim, Alaa M. A. Hassan, [ ... ], Alaa H. M. Abdelrahman

Substitution of acidic residues near the catalytic Glu131 leads to human HYAL1 activity at neutral pH via charge-charge interactions

Tu Anh Nguyen, Trang Hoang, [ ... ], ChangWoo Lee

Double layer capacitors in dye sensitized solar cells with large charge and energy storage capacity and controlled shape of output voltage signals

Susana Vargas, Domingo Rangel, Juan Carlos Gallegos, Rogelio Rodríguez

Coalescence of multiple droplets induced by a constant DC electric field

Liwei Sun, Jian Wang, Yanhui Chen

DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

Taghreed A. Majrashi, Ahmed Sabt, [ ... ], Wagdy M. Eldehna

Detection of driver mutations and genomic signatures in endometrial cancers using artificial intelligence algorithms

Anda Stan, Korey Bosart, [ ... ], Ruben C. Petreaca

Building an ab initio solvated DNA model using Euclidean neural networks

Alex J. Lee, Joshua A. Rackers, Shivesh Pathak, William P. Bricker

Crystal structure of the Arabidopsis SPIRAL2 C-terminal domain reveals a p80-Katanin-like domain

Derek L. Bolhuis, Ram Dixit, Kevin C. Slep

Molecular dynamics simulations of human α-defensin 5 (HD5) crossing gram-negative bacterial membrane

Tadsanee Awang, Phoom Chairatana, Prapasiri Pongprayoon

Designing peptides predicted to bind to the omicron variant better than ACE2 via computational protein design and molecular dynamics

Thassanai Sitthiyotha, Wantanee Treewattanawong, Surasak Chunsrivirot

Influence of different treatment conditions on the filtration performance of conventional electret melt blown non-woven and novel nano FFP2 masks

Robin Halamicek, Carolin Wiesmann, [ ... ], Dirk W. Schubert

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