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Computational chemistry

Inhibitory Effect of Bridged Nucleosides on Thermus aquaticus DNA Polymerase and Insight into the Binding Interactions

Sung-Kun Kim, Aaron Castro, [ ... ], Miguel Castro

Superconductivity in Bismuth. A New Look at an Old Problem

Zaahel Mata-Pinzón, Ariel A. Valladares, Renela M. Valladares, Alexander Valladares

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

Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?

Cátia Teixeira, Florent Barbault, [ ... ], François Maurel

Probing the Folding-Unfolding Transition of a Thermophilic Protein, MTH1880

Heeyoun Kim, Sangyeol Kim, [ ... ], Weontae Lee

Access Path to the Ligand Binding Pocket May Play a Role in Xenobiotics Selection by AhR

Dániel Szöllősi, Áron Erdei, [ ... ], Tamás Hegedűs

Molecular Dynamics Simulation Reveals Correlated Inter-Lobe Motion in Protein Lysine Methyltransferase SMYD2

Nicholas Spellmon, Xiaonan Sun, [ ... ], Zhe Yang

How Intrinsic Molecular Dynamics Control Intramolecular Communication in Signal Transducers and Activators of Transcription Factor STAT5

Florent Langenfeld, Yann Guarracino, [ ... ], Luba Tchertanov

Modeling-Enabled Characterization of Novel NLRX1 Ligands

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

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

Yuzhen Niu, Dabo Pan, [ ... ], Xiaojun Yao

New Infestin-4 Mutants with Increased Selectivity against Factor XIIa

Vladimir N. Kolyadko, Sofya V. Lushchekina, [ ... ], Mikhail A. Panteleev

Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA

Vivek Kumar, M. Elizabeth Sobhia

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