Molecular modeling vmd tutorial1/8/2024 ![]() ![]() Are current atomistic force fields accurate enough to study proteins in crowded environments? PLoS Comput. Simultaneous use of small- and wide-angle X-ray techniques to analyze nanometerscale phase separation in polymer heterojunction solar cells. Bulk heterojunction morphologies with atomistic resolution from coarse-grain solvent evaporation simulations. Electro-osmotic capture and ionic discrimination of peptide and protein biomarkers with FraC nanopores. Huang, G., Willems, K., Soskine, M., Wloka, C. Structural basis for self-assembly of a cytolytic pore lined by protein and lipid. Capturing choline-aromatics cation–π interactions in the MARTINI force field. Ionic liquid ion exchange: exclusion from strong interactions condemns cations to the most weakly interacting anions and dictates reaction equilibrium. Overview of the effect of salts on biphasic ionic liquid/water solvent extraction systems: anion exchange, mutual solubility, and thermomorphic properties. Beyond the Hofmeister series: ion-specific effects on proteins and their biological functions. Allosteric modulation of A(2A) adenosine receptors by amiloride analogues and sodium ions. Structural basis for allosteric regulation of GPCRs by sodium ions. Aromatic oligomers that form hetero duplexes in aqueous solution. Synthesis and conformational characterization of tethered, self-complexing 1,5-dialkoxynaphthalene/1,4,5,8-naphthalenetetracarboxylic diimide systems. Kirkwood–Buff integrals for ideal solutions. Molecular Theory of Solutions (Oxford Univ. Martini coarse-grained force field: extension to RNA. Overcoming the limitations of the MARTINI force field in simulations of polysaccharides. S., Deluweit, F., Scherrers, R., Heisenberg, C.-P. Excessive aggregation of membrane proteins in the Martini model. Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field. Into the dynamics of a supramolecular polymer at submolecular resolution. Exploring the sequence space for (tri-)peptide self-assembly to design and discover new hydrogels. Stability and dynamics of membrane-spanning DNA nanopores. Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes. Mitochondria localization induced self-assembly of peptide amphiphiles for cellular dysfunction. A tethering complex drives the terminal stage of SNARE-dependent membrane fusion. Hydrodynamics of diffusion in lipid membrane simulations. Exchange pathways of plastoquinone and plastoquinol in the photosystem II complex. PtdIns(4,5)P2 stabilizes active states of GPCRs and enhances selectivity of G-protein coupling. Structural basis for maintenance of bacterial outer membrane lipid asymmetry. Martini coarse-grained force field: extension to DNA. The MARTINI force field: coarse grained model for biomolecular simulations. Coarse grained model for semiquantitative lipid simulations. The power of coarse graining in biomolecular simulations. Biophysical experiments and biomolecular simulations: a perfect match? Science 361, 355–360 (2018). Nature Methods volume 18, pages 382–388 ( 2021) Cite this articleīottaro, S. Martini 3: a general purpose force field for coarse-grained molecular dynamics ![]()
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