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Computational chemistry

A molecular dynamics study of adenylyl cyclase: The impact of ATP and G-protein binding

Elisa Frezza, Juliette Martin, Richard Lavery

Computationally identified novel agonists for GPRC6A

Min Pi, Karan Kapoor, [ ... ], L. Darryl Quarles

Effects of genetic variants in the TSPO gene on protein structure and stability

Vladimir M. Milenkovic, Stefanie Bader, [ ... ], Christian H. Wetzel

Dissimilar flexibility of α and β subunits of human adult hemoglobin influences the protein dynamics and its alteration induced by allosteric effectors

Gusztáv Schay, András D. Kaposi, [ ... ], Levente Herenyi

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

Bajarang Vasant Kumbhar, Dulal Panda, Ambarish Kunwar

Molecular modeling, dynamics simulations, and binding efficiency of berberine derivatives: A new group of RAF inhibitors for cancer treatment

Parham Jabbarzadeh Kaboli, Patimah Ismail, King-Hwa Ling

Dynamics of Scabin toxin. A proposal for the binding mode of the DNA substrate

Miguel R. Lugo, Bronwyn Lyons, [ ... ], A. Rod Merrill

Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide

Matthew Turner, Shaun T. Mutter, Robert J. Deeth, James A. Platts

The importance of negative determinants as modulators of CK2 targeting. The lesson of Akt2 S131

Jordi Vilardell, Cristina Girardi, [ ... ], Maria Ruzzene

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

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

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