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Biochemical simulations

cuTauLeaping: A GPU-Powered Tau-Leaping Stochastic Simulator for Massive Parallel Analyses of Biological Systems

Marco S. Nobile, Paolo Cazzaniga, [ ... ], Giancarlo Mauri

Cation Diffusion Facilitators Transport Initiation and Regulation Is Mediated by Cation Induced Conformational Changes of the Cytoplasmic Domain

Natalie Zeytuni, René Uebe, [ ... ], Raz Zarivach

Organization of Lipids in the Tear Film: A Molecular-Level View

Alicja Wizert, D. Robert Iskander, Lukasz Cwiklik

Theoretical and Experimental Studies of New Modified Isoflavonoids as Potential Inhibitors of Topoisomerase I from Plasmodium falciparum

Wilian A. Cortopassi, Julia Penna-Coutinho, [ ... ], Antoniana U. Krettli

Functional Mechanism of C-Terminal Tail in the Enzymatic Role of Porcine Testicular Carbonyl Reductase: A Combined Experiment and Molecular Dynamics Simulation Study of the C-Terminal Tail in the Enzymatic Role of PTCR

Minky Son, Woo Young Bang, [ ... ], Keun Woo Lee

Molecular Dynamics Simulations of the Mammalian Glutamate Transporter EAAT3

Germano Heinzelmann, Serdar Kuyucak

Structural Characterization of Two Metastable ATP-Bound States of P-Glycoprotein

Megan L. O’Mara, Alan E. Mark

Specific Non-Local Interactions Are Not Necessary for Recovering Native Protein Dynamics

Bhaskar Dasgupta, Kota Kasahara, [ ... ], Akira R. Kinjo

A Systematic In Silico Mining of the Mechanistic Implications and Therapeutic Potentials of Estrogen Receptor (ER)-α in Breast Cancer

Xin Li, Rong Sun, [ ... ], Jinku Bao

The Bitter Barricading of Prostaglandin Biosynthesis Pathway: Understanding the Molecular Mechanism of Selective Cyclooxygenase-2 Inhibition by Amarogentin, a Secoiridoid Glycoside from Swertia chirayita

Shantanu Shukla, Khushboo Bafna, Durai Sundar, Sunil S. Thorat

Molecular Modeling Study on the Allosteric Inhibition Mechanism of HIV-1 Integrase by LEDGF/p75 Binding Site Inhibitors

Weiwei Xue, Huanxiang Liu, Xiaojun Yao

Anticancer Compound Plumbagin and Its Molecular Targets: A Structural Insight into the Inhibitory Mechanisms Using Computational Approaches

Mohammad S. Jamal, Shadma Parveen, [ ... ], Mohd Rehan

Post-Translational Modifications Modulate Ligand Recognition by the Third PDZ Domain of the MAGUK Protein PSD-95

Javier Murciano-Calles, Carles Corbi-Verge, [ ... ], Jose C. Martinez

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