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Biophysical simulations

Including residual contact information into replica-exchange MD simulations significantly enriches native-like conformations

Arthur Voronin, Marie Weiel, Alexander Schug

Conformational flexibility of fork-remodeling helicase Rad5 shown by full-ensemble hybrid methods

Melissa S. Gildenberg, M. Todd Washington

The Mechanism by which 146-N-Glycan Affects the Active Site of Neuraminidase

Pi Liu, Zhonghua Wang, [ ... ], Jianping Lin

Experimental Study of the Irrational Phase Synchronization of Coupled Nonidentical Mechanical Metronomes

Zhiwen Song, Ye Wu, Weiqing Liu, Jinghua Xiao

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

Functional Mechanism of C-Terminal Tail in the Enzymatic Role of Porcine Testicular Carbonyl Reductase: A Combined Experiment and Molecular Dynamics Simulation Study of the C-Terminal Tail in the Enzymatic Role of PTCR

Minky Son, Woo Young Bang, [ ... ], Keun Woo Lee

Cadaveric biomechanical testing of torque - to - failure magnitude of Bilateral Apical Vertebral Derotation maneuver in the thoracic spine

Rafal Pankowski, Marek Roclawski, [ ... ], Agnieszka Kierzkowska

Systematically Constructing Kinetic Transition Network in Polypeptide from Top to Down: Trajectory Mapping

Linchen Gong, Xin Zhou, Zhongcan Ouyang

Are Quasi-Steady-State Approximated Models Suitable for Quantifying Intrinsic Noise Accurately?

Dola Sengupta, Sandip Kar

Multi-Scale Modelling of Deformation and Fracture in a Biomimetic Apatite-Protein Composite: Molecular-Scale Processes Lead to Resilience at the μm-Scale

Dirk Zahn, Patrick Duchstein

Distinguishing cell shoving mechanisms

Pingyu Nan, Darragh M. Walsh, Kerry A. Landman, Barry D. Hughes

Interaction of biomolecules with anatase, rutile and amorphous TiO₂ surfaces: A molecular dynamics study

Tamás Tarjányi, Ferenc Bogár, [ ... ], Zsolt Tóth

Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations

Niels Johan Christensen

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