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Computational chemistry

Protein dynamics and structural waters in bromodomains

Xiaoxiao Zhang, Kai Chen, Yun-Dong Wu, Olaf Wiest

Molecular dynamic simulations reveal suboptimal binding of salbutamol in T164I variant of β2 adrenergic receptor

Srinivas Bandaru, Mallika Alvala, [ ... ], Sanjeev Kumar Singh

Ssn6-Tup1 global transcriptional co-repressor: Role of the N-terminal glutamine-rich region of Ssn6

Athanassios Tartas, Christoforos Zarkadas, [ ... ], Metaxia Vlassi

Dynamic water patterns change the stability of the collapsed filter conformation of the KcsA K⁺ channel

Di Wu

Insights into the inhibited form of the redox-sensitive SufE-like sulfur acceptor CsdE

Esther Peña-Soler, Juan Aranda, [ ... ], M. Cristina Vega

Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry

Christian A. Söldner, Heinrich Sticht, Anselm H. C. Horn

Effects of forcefield and sampling method in all-atom simulations of inherently disordered proteins: Application to conformational preferences of human amylin

Enxi Peng, Nevena Todorova, Irene Yarovsky

Unveiled electric profiles within hydrogen bonds suggest DNA base pairs with similar bond strengths

Y. B. Ruiz-Blanco, Y. Almeida, C. M. Sotomayor-Torres, Y. García

Allosteric-activation mechanism of BK channel gating ring triggered by calcium ions

Ronghua Guan, Hui Zhou, [ ... ], Hailong An

The human VGF-derived bioactive peptide TLQP-21 binds heat shock 71 kDa protein 8 (HSPA8)on the surface of SH-SY5Y cells

Shamim Akhter, Sandipan Chakraborty, [ ... ], Jesús R. Requena

Spontaneous non-canonical assembly of CcmK hexameric components from β-carboxysome shells of cyanobacteria

Luis F. Garcia-Alles, Eric Lesniewska, [ ... ], Gilles Truan

The effect of S-substitution at the O6-guanine site on the structure and dynamics of a DNA oligomer containing a G:T mismatch

Elaine Ann Moore, Yao-Zhong Xu

Involvement of arginine 878 together with Ca²⁺ in mouse aminopeptidase A substrate specificity for N-terminal acidic amino-acid residues

Pierre Couvineau, Hugo de Almeida, [ ... ], Xavier Iturrioz

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