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Molecular docking

Detection of OXA-1 β-Lactamase Gene of Klebsiella pneumoniae from Blood Stream Infections (BSI) by Conventional PCR and In-Silico Analysis to Understand the Mechanism of OXA Mediated Resistance

Madhan Sugumar, K. M. Kumar, [ ... ], Sudha Ramaiah

Evaluating Molecular Mechanism of Hypotensive Peptides Interactions with Renin and Angiotensin Converting Enzyme

Rong He, Rotimi E. Aluko, Xing-Rong Ju

Structural Analysis of Viral Infectivity Factor of HIV Type 1 and Its Interaction with A3G, EloC and EloB

Kauê Santana da Costa, Elcio Leal, [ ... ], Jerônimo Lameira

Linker-Extended Native Cyanovirin-N Facilitates PEGylation and Potently Inhibits HIV-1 by Targeting the Glycan Ligand

Jia Chen, Dane Huang, [ ... ], Sheng Xiong

Molecular Insights into the pH-Dependent Adsorption and Removal of Ionizable Antibiotic Oxytetracycline by Adsorbent Cyclodextrin Polymers

Yu Zhang, Xiyun Cai, [ ... ], Jingwen Chen

Binding Mode Analyses and Pharmacophore Model Development for Stilbene Derivatives as a Novel and Competitive Class of α-Glucosidase Inhibitors

Yuno Lee, Songmi Kim, [ ... ], Keun Woo Lee

Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches

Luciana L. de Carvalho, Vinícius G. Maltarollo, [ ... ], Albérico B. F. da Silva

Anti-Prion Activity of a Panel of Aromatic Chemical Compounds: In Vitro and In Silico Approaches

Natalia C. Ferreira, Icaro A. Marques, [ ... ], Yraima Cordeiro

Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology

Kun-Yi Hsin, Samik Ghosh, Hiroaki Kitano

Exploration of Virtual Candidates for Human HMG-CoA Reductase Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations

Minky Son, Ayoung Baek, [ ... ], Keun Woo Lee

Identification of Crucial Amino Acids in Mouse Aldehyde Oxidase 3 That Determine Substrate Specificity

Martin Mahro, Natércia F. Brás, [ ... ], Silke Leimkühler

Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors

Miaomiao Niu, Fenggong Dong, [ ... ], Yueqing Gu

Molecular Mechanism of Inhibition of the Mitochondrial Carnitine/Acylcarnitine Transporter by Omeprazole Revealed by Proteoliposome Assay, Mutagenesis and Bioinformatics

Annamaria Tonazzi, Ivano Eberini, Cesare Indiveri

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