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Electrostatics

Structure based comprehensive modelling, spatial fingerprints mapping and ADME screening of curcumin analogues as novel ALR2 inhibitors

Sant Kumar Verma, Suresh Thareja

Synthesis, characterization, and debromination reactivity of cellulose-stabilized Pd/Fe nanoparticles for 2,2',4,4'-tretrabromodiphenyl ether

Guofu Huang, Mianmian Wang, [ ... ], Changfang Li

Sampling and detection of airborne influenza virus towards point-of-care applications

Laila Ladhani, Gaspard Pardon, [ ... ], Wouter van der Wijngaart

Synthesis and bioevaluation of N,4-diaryl-1,3-thiazole-2-amines as tubulin inhibitors with potent antiproliferative activity

Maolin Sun, Qile Xu, [ ... ], Weige Zhang

Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking

Heloisa S. Muniz, Alessandro S. Nascimento

Direct measurement of interaction forces between bovine serum albumin and poly(ethylene oxide) in water and electrolyte solutions

Sergio M. Acuña, José M. Bastías, Pedro G. Toledo

Rational design of DKK3 structure-based small peptides as antagonists of Wnt signaling pathway and in silico evaluation of their efficiency

Mansour Poorebrahim, Solmaz Sadeghi, [ ... ], Ladan Teimoori-Toolabi

A comparative study of cold- and warm-adapted Endonucleases A using sequence analyses and molecular dynamics simulations

Davide Michetti, Bjørn Olav Brandsdal, [ ... ], Elena Papaleo

Deciphering the molecular mechanism responsible for GCaMP6m's Ca²⁺-dependent change in fluorescence

Lauren M. Barnett, Thomas E. Hughes, Mikhail Drobizhev

Electrical Study of Trapped Charges in Copper-Doped Zinc Oxide Films by Scanning Probe Microscopy for Nonvolatile Memory Applications

Ting Su, Haifeng Zhang

Allosteric Regulation in the Ligand Binding Domain of Retinoic Acid Receptorγ

Yassmine Chebaro, Serena Sirigu, [ ... ], Annick Dejaegere

NOD1^CARD Might Be Using Multiple Interfaces for RIP2-Mediated CARD-CARD Interaction: Insights from Molecular Dynamics Simulation

Jitendra Maharana, Sukanta Kumar Pradhan, Sachinandan De

The Effects of Ca²⁺ Concentration and E200K Mutation on the Aggregation Propensity of PrP^C: A Computational Study

Alessandro Marrone, Nazzareno Re, Loriano Storchi

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