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Biochemical simulations

Detection of DNA oligonucleotides with base mutations by terahertz spectroscopy and microstructures

Mingjie Tang, Mingkun Zhang, [ ... ], Dongshan Wei

Influence of multiplicative stochastic variation on translational elongation rates

Sandip Datta, Brian Seed

Interactions of 2’-O-methyl oligoribonucleotides with the RNA models of the 30S subunit A-site

Maciej Jasiński, Marta Kulik, [ ... ], Joanna Trylska

Computational study of HIV gp120 as a target for polyanionic entry inhibitors: Exploiting the V3 loop region

Louis R. Hollingsworth IV, Anne M. Brown, Richard D. Gandour, David R. Bevan

Role of N-glycosylation in activation of proMMP-9. A molecular dynamics simulations study

Sonu Kumar, Piotr Cieplak

Exploring the binding sites and binding mechanism for hydrotrope encapsulated griseofulvin drug on γ-tubulin protein

Shubhadip Das, Sandip Paul

Atomistic simulations and network-based modeling of the Hsp90-Cdc37 chaperone binding with Cdk4 client protein: A mechanism of chaperoning kinase clients by exploiting weak spots of intrinsically dynamic kinase domains

Josh Czemeres, Kurt Buse, Gennady M. Verkhivker

Molecular dynamics simulation unveils the conformational flexibility of the interdomain linker in the bacterial transcriptional regulator GabR from Bacillus subtilis bound to pyridoxal 5’-phosphate

Teresa Milano, Adnan Gulzar, [ ... ], Stefano Pascarella

Molecular dynamics simulations of the glucocorticoid receptor DNA-binding domain suggest a role of the lever-arm mobility in transcriptional output

Lautaro Damián Álvarez, Diego Martín Presman, Adalí Pecci

Docking and quantitative structure–activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors

Camila Muñoz-Gutiérrez, Daniela Cáceres-Rojas, [ ... ], Julio Caballero

Global computational mutagenesis provides a critical stability framework in protein structures

Caitlyn L. McCafferty, Yuri V. Sergeev

Role of cis-trans proline isomerization in the function of pathogenic enterobacterial Periplasmic Binding Proteins

Paulina Cortes-Hernandez, Lenin Domínguez-Ramírez

A novel Porphyromonas gingivalis enzyme: An atypical dipeptidyl peptidase III with an ARM repeat domain

Altijana Hromić-Jahjefendić, Nina Jajčanin Jozić, [ ... ], Sanja Tomić

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