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Biochemical simulations

Interaction of microtubule depolymerizing agent indanocine with different human αβ tubulin isotypes

Bajarang Vasant Kumbhar, Dulal Panda, Ambarish Kunwar

Characterization of noise in multistable genetic circuits reveals ways to modulate heterogeneity

Sayuri Katharina Hortsch, Andreas Kremling

Relevance of the protein macrodipole in the membrane-binding process. Interactions of fatty-acid binding proteins with cationic lipid membranes

Vanesa V. Galassi, Marcos A. Villarreal, Guillermo G. Montich

Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

Trung Hai Nguyen, Chao Zhang, [ ... ], Paolo Carloni

Computer simulations reveal changes in the conformational space of the transcriptional regulator MosR upon the formation of a disulphide bond and in the collective motions that regulate its DNA-binding affinity

Amanda Souza Câmara, Eduardo Horjales

Folic acid derived-P5779 mimetics regulate DAMP-mediated inflammation through disruption of HMGB1:TLR4:MD-2 axes

Shan Sun, Mingzhu He, [ ... ], Yousef Al-Abed

Effects of protein-protein interactions and ligand binding on the ion permeation in KCNQ1 potassium channel

Horia Jalily Hasani, Aravindhan Ganesan, Marawan Ahmed, Khaled H. Barakat

Probing the role of intercalating protein sidechains for kink formation in DNA

Achim Sandmann, Heinrich Sticht

The first dipeptidyl peptidase III from a thermophile: Structural basis for thermal stability and reduced activity

Igor Sabljić, Marko Tomin, [ ... ], Sanja Tomić

Computational modelling of pathogenic protein spread in neurodegenerative diseases

Konstantinos Georgiadis, Selina Wray, [ ... ], Marc Modat

Kinetic study of lipase-catalyzed glycerolysis of palm olein using Lipozyme TLIM in solvent-free system

Thomas Shean Yaw Choong, Chiou Moi Yeoh, [ ... ], Luqman Chuah Abdullah

Structural investigations on mechanism of lapatinib resistance caused by HER-2 mutants

Sharad Verma, Sukriti Goyal, [ ... ], Abhinav Grover

The reliability of molecular dynamics simulations of the multidrug transporter P-glycoprotein in a membrane environment

Karmen Condic-Jurkic, Nandhitha Subramanian, Alan E. Mark, Megan L. O’Mara

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