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Biochemical simulations

Dynamics of the Peripheral Membrane Protein P2 from Human Myelin Measured by Neutron Scattering—A Comparison between Wild-Type Protein and a Hinge Mutant

Saara Laulumaa, Tuomo Nieminen, [ ... ], Francesca Natali

Hierarchical Conformational Analysis of Native Lysozyme Based on Sub-Millisecond Molecular Dynamics Simulations

Kai Wang, Shiyang Long, Pu Tian

Free Energy Landscape and Multiple Folding Pathways of an H-Type RNA Pseudoknot

Yunqiang Bian, Jian Zhang, [ ... ], Wei Wang

Molecular Dynamic Simulations Reveal the Structural Determinants of Fatty Acid Binding to Oxy-Myoglobin

Sree V. Chintapalli, Gaurav Bhardwaj, [ ... ], Sean H. Adams

Molecular Interactions of the Min Protein System Reproduce Spatiotemporal Patterning in Growing and Dividing Escherichia coli Cells

James C. Walsh, Christopher N. Angstmann, Iain G. Duggin, Paul M. G. Curmi

Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations

Benjamin Merget, Christoph A. Sotriffer

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA_2AR in Nearly Physiological Conditions

Ruyin Cao, Giulia Rossetti, Andreas Bauer, Paolo CarIoni

Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations

Lulu Ning, Dabo Pan, [ ... ], Xiaojun Yao

Cullin 3 Recognition Is Not a Universal Property among KCTD Proteins

Giovanni Smaldone, Luciano Pirone, [ ... ], Luigi Vitagliano

Structure Based In Silico Analysis of Quinolone Resistance in Clinical Isolates of Salmonella Typhi from India

Manoj Kumar, Sushila Dahiya, [ ... ], Punit Kaur

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

Linchen Gong, Xin Zhou, Zhongcan Ouyang

Phosphorylation of PPARγ Affects the Collective Motions of the PPARγ-RXRα-DNA Complex

Justin A. Lemkul, Stephanie N. Lewis, Josep Bassaganya-Riera, David R. Bevan

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation

Alexandr Nasedkin, Moreno Marcellini, [ ... ], Jan Davidsson

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