Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

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Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

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Selective enhancement and silencing of anisotropic nonlinearities at {111} gold surface

Lattice Structure Musculoskeletal Robots: Harnessing Programmable Geometric Topology and Anisotropy

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

The genetic architecture of protein interaction affinity and specificity

Antibodies expand the scope of angiotensin receptor pharmacology

Amino acids modulate liquid-liquid phase separation in vitro and in vivo by regulating protein-protein interactions

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Structural heterogeneity of the ion and lipid channel TMEM16F

Predicting protein interactions using geometric deep learning on protein surfaces

Machine learning-aided generative molecular design

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Computational drug development for membrane protein targets

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Recording physiological history of cells with chemical labeling

HaloTag-Based Tools for Live-Cell Imaging and Elucidation of Organellar Redox Biology

Development of tools and methods for protein identification: From single molecules to in vivo applications

Technical note: Two-component electrical-conductivity-based hydrograph separation employing an exponential mixing model (EXPECT) provides reliable high-temporal-resolution young water fraction estimates in three small Swiss catchments