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Hydrogen bonding

Probing the substrate binding modes and catalytic mechanisms of BLEG-1, a promiscuous B3 metallo-β-lactamase with glyoxalase II properties

Shaw Xian Au, Azyyati Mohd Padzil, [ ... ], Yahaya M. Normi

Unraveling the roles of aromatic cluster side-chain interactions on the structural stability and functional significance of psychrophilic Sphingomonas sp. glutaredoxin 3

Trang Van Tran, Trang Hoang, Sei-Heon Jang, ChangWoo Lee

Targeting Filamenting temperature-sensitive mutant Z (FtsZ) with bioactive phytoconstituents: An emerging strategy for antibacterial therapy

Bader Saud Alotaibi

Crystallographic structure determination and analysis of a potential short-chain dehydrogenase/reductase (SDR) from multi-drug resistant Acinetobacter baumannii

Seyed Mohammad Ghafoori, Soha Abdollahpour, Paniz Shirmast, Jade K. Forwood

Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

Electrochemical cells from water ice? Preliminary methods and results

Daniel S. Helman, Matthew Retallack

Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis

Nikita Maruti Gaikwad, Pravin Digambar Chaudhari, [ ... ], Mohamed M. Abdel-Daim

Construction and optimization of macromolecular structure model of Tiebei lignite

Jinzhang Jia, Lingyi Xiao, [ ... ], Yumo Wu

A comprehensive protein interaction map and druggability investigation prioritized dengue virus NS1 protein as promising therapeutic candidate

Qurrat ul Ain Farooq, Sara Aiman, [ ... ], Chunhua Li

SuperNatural inhibitors to reverse multidrug resistance emerged by ABCB1 transporter: Database mining, lipid-mediated molecular dynamics, and pharmacokinetics study

Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, [ ... ], Mohamed-Elamir F. Hegazy

Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase

Majid Ali, Khuram Malik, [ ... ], Khaled S. Alshaibari

Poria cocos compounds targeting neuropeptide Y1 receptor (Y₁R) for weight management: A computational ligand- and structure-based study with molecular dynamics simulations identified beta-amyrin acetate as a putative Y₁R inhibitor

Ann Rann Wong, Andrew Hung, [ ... ], George Binh Lenon

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