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Computational chemistry

AMPK modulatory activity of olive–tree leaves phenolic compounds: Bioassay-guided isolation on adipocyte model and in silico approach

Cecilia Jiménez-Sánchez, Mariló Olivares-Vicente, [ ... ], Vicente Micol

Molecular mechanisms of cooperative binding of transcription factors Runx1–CBFβ–Ets1 on the TCRα gene enhancer

Kota Kasahara, Masaaki Shiina, [ ... ], Haruki Nakamura

Accelerated flexible protein-ligand docking using Hamiltonian replica exchange with a repulsive biasing potential

Katja Ostermeir, Martin Zacharias

A molecular dynamics-based algorithm for evaluating the glycosaminoglycan mimicking potential of synthetic, homogenous, sulfated small molecules

Balaji Nagarajan, Nehru Viji Sankaranarayanan, Bhaumik B. Patel, Umesh R. Desai

Organic materials database: An open-access online database for data mining

Stanislav S. Borysov, R. Matthias Geilhufe, Alexander V. Balatsky

Molecular modeling and molecular dynamic simulation of the effects of variants in the TGFBR2 kinase domain as a paradigm for interpretation of variants obtained by next generation sequencing

Michael T. Zimmermann, Raul Urrutia, [ ... ], Eric W. Klee

MD simulation of the Tat/Cyclin T1/CDK9 complex revealing the hidden catalytic cavity within the CDK9 molecule upon Tat binding

Kaori Asamitsu, Takatsugu Hirokawa, Takashi Okamoto

The Role of Cysteine Residues in Catalysis of Phosphoenolpyruvate Carboxykinase from Mycobacterium tuberculosis

Iva Machová, Martin Hubálek, [ ... ], Iva Pichová

Frequency Dependent Non- Thermal Effects of Oscillating Electric Fields in the Microwave Region on the Properties of a Solvated Lysozyme System: A Molecular Dynamics Study

Stelios Floros, Maria Liakopoulou-Kyriakides, Kostas Karatasos, Georgios E. Papadopoulos

Allosteric Regulation in the Ligand Binding Domain of Retinoic Acid Receptorγ

Yassmine Chebaro, Serena Sirigu, [ ... ], Annick Dejaegere

Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach

Salete J. Baptista, Maria M. C. Silva, [ ... ], Jorge A. R. Salvador

NOD1^CARD Might Be Using Multiple Interfaces for RIP2-Mediated CARD-CARD Interaction: Insights from Molecular Dynamics Simulation

Jitendra Maharana, Sukanta Kumar Pradhan, Sachinandan De

Delineating Substrate Diversity of Disparate Short-Chain Dehydrogenase Reductase from Debaryomyces hansenii

Arindam Ghatak, Nagakumar Bharatham, [ ... ], Janani Venkatraman

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