Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Hydrogen bonding

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

Sabri Ahmed Cherrak, Hafida Merzouk, Nassima Mokhtari-Soulimane

Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory

Abeer Sharfalddin, Bambar Davaasuren, [ ... ], Mostafa Hussien

The role of disulfide bonds in a Solanum tuberosum saposin-like protein investigated using molecular dynamics

John H. Dupuis, Shenlin Wang, Chen Song, Rickey Y. Yada

Correlations between molecular structure and biological activity in "logical series" of dietary chromone derivatives

Włodzimierz Lewandowski, Hanna Lewandowska, [ ... ], Monika Kalinowska

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study

Huiyu Zhou, Mei Zhu, [ ... ], Juxian Wang

Docking studies and molecular dynamics simulations of the binding characteristics of waldiomycin and its methyl ester analog to Staphylococcus aureus histidine kinase

Awwad Radwan, Gamal M. Mahrous

Molecular interactions between monoclonal oligomer-specific antibody 5E3 and its amyloid beta cognates

Massih Khorvash, Nick Blinov, [ ... ], Neil R. Cashman

Identification of potential dual -targets anti- toxoplasma gondii compounds through structure-based virtual screening and in-vitro studies

Nurul Hanim Salin, Rahmah Noordin, [ ... ], Habibah A. Wahab

Structure-function investigation of 3-methylaspartate ammonia lyase reveals substrate molecular determinants for the deamination reaction

Veronica Saez-Jimenez, Željka Sanader Maršić, [ ... ], Valeria Mapelli

Diversity in kinetics correlated with structure in nano body-stabilized LacY

Hemant Kumar, Janet Finer-Moore, [ ... ], Robert M. Stroud

Inhibitory effect of a weight-loss Chinese herbal formula RCM-107 on pancreatic α-amylase activity: Enzymatic and in silico approaches

Shiqi Luo, George Binh Lenon, [ ... ], Linh Toan Nguyen

Synthesis, characterization, quantum chemical calculations and anticancer activity of a Schiff base NNOO chelate ligand and Pd(II) complex

Nizam Ahmad, El Hassane Anouar, [ ... ], Hadariah Bahron

Advertisement

Create a weekly email alert for: Hydrogen bonding

You can change these options by clicking profile then "Alerts and Notifications"