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Molecular docking

Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists

Sehan Lee, Mace G. Barron

Inhibition of Helicobacter pylori and Its Associated Urease by Palmatine: Investigation on the Potential Mechanism

Jiang-Tao Zhou, Cai-Lan Li, [ ... ], Jian-Hui Xie

Voltage-Dependent Anion Channel-1, a Possible Ligand of Plasminogen Kringle 5

Yin-ku Liang, Liu-jiao Bian

α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

Ming Guo, Xiaomeng Wang, [ ... ], Peter E. Brodelius

A Comprehensive Spectroscopic and Computational Investigation to Probe the Interaction of Antineoplastic Drug Nordihydroguaiaretic Acid with Serum Albumins

Saima Nusrat, Mohammad Khursheed Siddiqi, [ ... ], Rizwan Hasan Khan

Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

Carlos Navarro-Retamal, Carlos Gaete-Eastman, [ ... ], Jans H. Alzate-Morales

Mutational and Structural Analysis of Conserved Residues in Ribose-5-Phosphate Isomerase B from Leishmania donovani: Role in Substrate Recognition and Conformational Stability

Preet Kamal Kaur, Neha Tripathi, [ ... ], Sushma Singh

Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

Sharad Verma, Sonam Grover, [ ... ], Abhinav Grover

Identification of a Small Molecule Inhibitor of RAD52 by Structure-Based Selection

Katherine Sullivan, Kimberly Cramer-Morales, [ ... ], Tomasz Skorski

Exploration of Novel Inhibitors for Bruton’s Tyrosine Kinase by 3D QSAR Modeling and Molecular Dynamics Simulation

Rohit Bavi, Raj Kumar, Light Choi, Keun Woo Lee

Modeling-Enabled Characterization of Novel NLRX1 Ligands

Pinyi Lu, Raquel Hontecillas, [ ... ], Josep Bassaganya-Riera

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

Stephanie Federico, Sara Redenti, [ ... ], Giampiero Spalluto

Identification of a Novel Di-D-Fructofuranose 1,2’:2,3’ Dianhydride (DFA III) Hydrolysis Enzyme from Arthrobacter aurescens SK8.001

Shuhuai Yu, Xiao Wang, [ ... ], Wanmeng Mu

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