Advanced Healthcare Materials, EarlyView.Polymer‐based drug delivery systems can effectively overcome the limitations of free drugs in terms of solubility, stability, and plasma half‐life, yet their development has traditionally relied on time‐consuming trial‐and‐error approaches. This review highlights recent advances in applying molecular simulation to the design of polymer‐based drug ...
Ping Gao +4 more
wiley +1 more source
Ab Initio Lattice Quantum Chromodynamics Calculations of Parton Physics in the Proton: Large-Momentum Effective Theory versus Short-Distance Expansion. [PDF]
Research (Wash D C)Ji X.
europepmc +1 more source
Strategies to Improve the Lipophilicity of Hydrophilic Macromolecular Drugs
Advanced Healthcare Materials, EarlyView.Hydrophilic macromolecular drugs can be successfully lipidized by covalent attachment of lipids, by hydrophobic ion pairing with negatively or positively charged surfactants, and by dry or wet reverse micelle formation. Lipophilicity enhancement of hydrophilic macromolecules has several benefits including stability and bioavailability improvement ...
Sera Lindner +8 more
wiley +1 more source
Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules. [PDF]
Nat CommunSchäfer T +3 more
europepmc +1 more source
Advanced Materials, EarlyView.Convergence drawing is used to create flexible, microscale, multifunctional fiber‐based neural probes. Optimized materials selection enables individual devices to perform neural recording, electrical stimulation, optogenetics, fiber photometry, fluid delivery, and voltammetric neurotransmitter detection in rodents.
Nicolette Driscoll +16 more
wiley +1 more source
Similarity Constrained CC2: Toward Efficient Coupled Cluster Nonadiabatic Dynamics among Excited States. [PDF]
J Chem Theory ComputStoll L +3 more
europepmc +1 more source
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
Advanced Materials, EarlyView.Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman +3 more
wiley +1 more source
A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations. [PDF]
Nat CommunHuang Z +7 more
europepmc +1 more source
State‐of‐the‐Art, Insights, and Perspectives for MOFs‐Nanocomposites and MOF‐Derived (Nano)Materials
Advanced Materials, EarlyView.Different approaches to MOF‐NP composite formation, such as ship‐in‐a‐bottle, bottle‐around‐the‐ship and in situ one‐step synthesis, are used. Owing to synergistic effects, the advantageous features of the components of the composites are beneficially combined, and their individual drawbacks are mitigated.
Stefanos Mourdikoudis +6 more
wiley +1 more source