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Computational chemistry

Structural and biochemical characterization of the biuret hydrolase (BiuH) from the cyanuric acid catabolism pathway of Rhizobium leguminasorum bv. viciae 3841

Lygie Esquirol, Thomas S. Peat, [ ... ], Colin Scott

Structural investigations on mechanism of lapatinib resistance caused by HER-2 mutants

Sharad Verma, Sukriti Goyal, [ ... ], Abhinav Grover

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

Ensemble learning method for the prediction of new bioactive molecules

Lateefat Temitope Afolabi, Faisal Saeed, Haslinda Hashim, Olutomilayo Olayemi Petinrin

Exploring the role of L209 residue in the active site of NDM-1 a metallo-β-lactamase

Francesca Marcoccia, Hanna-Kirsti S. Leiros, [ ... ], Mariagrazia Perilli

Improvement of the catalytic efficiency of a hyperthermophilic xylanase from Bispora sp. MEY-1

Xiaoyu Wang, Fei Zheng, [ ... ], Huiying Luo

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

Global computational mutagenesis provides a critical stability framework in protein structures

Caitlyn L. McCafferty, Yuri V. Sergeev

Alpha conotoxin-BuIA globular isomer is a competitive antagonist for oleoyl-L-alpha-lysophosphatidic acid binding to LPAR6; A molecular dynamics study

Saima Younis, Sajid Rashid

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

Paulina Cortes-Hernandez, Lenin Domínguez-Ramírez

Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN₂₄₁

Austen Bernardi, Karl N. Kirschner, Roland Faller

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