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Hydrogen bonding

Exploration of Novel Inhibitors for Class I Histone Deacetylase Isoforms by QSAR Modeling and Molecular Dynamics Simulation Assays

Zainab Noor, Noreen Afzal, Sajid Rashid

The Role of Electrostatic Interactions in Binding of Histone H3K4me2/3 to the Sgf29 Tandem Tudor Domain

Bas J. G. E. Pieters, Erik Meulenbroeks, Roman Belle, Jasmin Mecinović

Interactions of L-3,5,3'-Triiodothyronine, Allopregnanolone, and Ivermectin with the GABA_A Receptor: Evidence for Overlapping Intersubunit Binding Modes

Thomas Westergard, Reza Salari, Joseph V. Martin, Grace Brannigan

Elucidation of Enzymatic Mechanism of Phenazine Biosynthetic Protein PhzF Using QM/MM and MD Simulations

Fei Liu, Yi-Lei Zhao, [ ... ], Xuehong Zhang

F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations

Giordano Mancini, Costantino Zazza

Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2)

Jinyu Li, Franziska Flick, [ ... ], Giulia Rossetti

Identification and Validation of a Potent Dual Inhibitor of the P. falciparum M1 and M17 Aminopeptidases Using Virtual Screening

Chiara Ruggeri, Nyssa Drinkwater, [ ... ], Alessandro Paiardini

Synthesis and Evaluation of Novel Triterpene Analogues of Ursolic Acid as Potential Antidiabetic Agent

Panpan Wu, Jie Zheng, [ ... ], Kun Zhang

Structure-Activity Relationship of Indole-Tethered Pyrimidine Derivatives that Concurrently Inhibit Epidermal Growth Factor Receptor and Other Angiokinases

Jiho Song, Jakyung Yoo, [ ... ], Kyung Hoon Min

The D-Lactate Dehydrogenase from Sporolactobacillus inulinus Also Possessing Reversible Deamination Activity

Lingfeng Zhu, Xiaoling Xu, [ ... ], Bo Yu

X-Ray Structure and Mutagenesis Studies of the N-Isopropylammelide Isopropylaminohydrolase, AtzC

Sahil Balotra, Andrew C. Warden, [ ... ], Thomas S. Peat

Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation Study

Priya Antony, Ranjit Vijayan

Androgen and Progesterone Receptors Are Targets for Bisphenol A (BPA), 4-Methyl-2,4-bis-(P-Hydroxyphenyl)Pent-1-Ene—A Potent Metabolite of BPA, and 4-Tert-Octylphenol: A Computational Insight

Mohd Rehan, Ejaz Ahmad, [ ... ], Mohd A. Beg

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