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Two decades of Martini: Better beads, broader scope
The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …
been around for nearly two decades. Originally developed for lipid‐based systems by the …
Computational modeling of realistic cell membranes
Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …
Martini 3: a general purpose force field for coarse-grained molecular dynamics
The coarse-grained Martini force field is widely used in biomolecular simulations. Here we
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …
Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …
composition and structure, functional over a wide range of time scales, and characterized by …
Martini 3 coarse‐grained force field: small molecules
The recent re‐parametrization of the Martini coarse‐grained force field, Martini 3, improved
the accuracy of the model in predicting molecular packing and interactions in molecular …
the accuracy of the model in predicting molecular packing and interactions in molecular …
Martini 3 coarse-grained force field for cholesterol
Cholesterol plays a crucial role in biomembranes by regulating various properties, such as
fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the …
fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the …
CHARMM-GUI Membrane Builder: Past, Current, and Future Developments and Applications
Molecular dynamics simulations of membranes and membrane proteins serve as
computational microscopes, revealing coordinated events at the membrane interface. As G …
computational microscopes, revealing coordinated events at the membrane interface. As G …
Structure of the human signal peptidase complex reveals the determinants for signal peptide cleavage
The signal peptidase complex (SPC) is an essential membrane complex in the endoplasmic
reticulum (ER), where it removes signal peptides (SPs) from a large variety of secretory pre …
reticulum (ER), where it removes signal peptides (SPs) from a large variety of secretory pre …
[HTML][HTML] Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations
The use of methods at molecular scale for the discovery of new potential active ligands, as
well as previously unknown binding sites for target proteins, is now an established reality …
well as previously unknown binding sites for target proteins, is now an established reality …
Flux: Overcoming scheduling challenges for exascale workflows
Many emerging scientific workflows that target high-end HPC systems require complex
interplay with the resource and job management software (RJMS). However, portable …
interplay with the resource and job management software (RJMS). However, portable …