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Computational chemistry

Assemblies of amyloid-β_30–36 hexamer and its G33V/L34T mutants by replica-exchange molecular dynamics simulation

Zhenyu Qian, Qingwen Zhang, Yu Liu, Peijie Chen

Increasing vaccine production using pulsed ultrasound waves

Jida Xing, Shrishti Singh, [ ... ], Jie Chen

Novel chloroacetamido compound CWR-J02 is an anti-inflammatory glutaredoxin-1 inhibitor

Olga Gorelenkova Miller, Kyle S. Cole, [ ... ], John J. Mieyal

Inhibition of HEWL fibril formation by taxifolin: Mechanism of action

Mohsen Mahdavimehr, Ali Akbar Meratan, [ ... ], Mohsen Nemat-Gorgani

Emodin reverses leukemia multidrug resistance by competitive inhibition and downregulation of P-glycoprotein

Hongping Min, Miaomiao Niu, [ ... ], Fang Yan

Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization

Gianvito Grasso, Marco Agostino Deriu, [ ... ], Andrea Danani

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

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