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Computational chemistry

Molecular mechanics of Staphylococcus aureus adhesin, CNA, and the inhibition of bacterial adhesion by stretching collagen

Ali Madani, Kiavash Garakani, Mohammad R. K. Mofrad

Structure, dynamics and kinetics of two-component Lantibiotic Lichenicidin

Alejandra de Miguel, Rafael Tapia-Rojo, Tillmann Utesch, Maria Andrea Mroginski

Differential roles of 3-Hydroxyflavone and 7-Hydroxyflavone against nicotine-induced oxidative stress in rat renal proximal tubule cells

Bidisha Sengupta, Mehdi Sahihi, [ ... ], Istvan Arany

Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch

Christian A. Hanke, Holger Gohlke

Study of structural stability and damaging effect on membrane for four Aβ42 dimers

Wei Feng, Huimin Lei, Jiarui Si, Tao Zhang

Genetic variants in ALDH1B1 and alcohol dependence risk in a British and Irish population: A bioinformatic and genetic study

Michael J. Way, M. Adam Ali, Andrew McQuillin, Marsha Y. Morgan

All atom NMDA receptor transmembrane domain model development and simulations in lipid bilayers and water

Samaneh Mesbahi-Vasey, Lea Veras, [ ... ], Maria G. Kurnikova

Induction of axial chirality in divanillin by interaction with bovine serum albumin

Diego Venturini, Aguinaldo Robinson de Souza, [ ... ], Valdecir Farias Ximenes

Molecular dynamics analysis of the aggregation propensity of polyglutamine segments

Jingran Wen, Daniel R. Scoles, Julio C. Facelli

Covalent dye attachment influences the dynamics and conformational properties of flexible peptides

Manuel P. Luitz, Anders Barth, [ ... ], Martin Zacharias

Fast exploration of an optimal path on the multidimensional free energy surface

Changjun Chen

Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors

Ornella Di Pietro, Jordi Juárez-Jiménez, [ ... ], F. Javier Luque

SAS profile correlations reveal SAS hierarchical nature and information content

Yannick G. Spill, Michael Nilges

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