Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations.
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TLDR
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 as mentioned in this paper.About:
This article is published in Journal of Controlled Release.The article was published on 2021-03-04 and is currently open access. It has received 31 citations till now. The article focuses on the topics: Drug discovery.read more
Citations
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Machine learning directed drug formulation development.
TL;DR: In this paper, the authors introduce the basic concepts of ML-directed workflows and discuss how these tools can be used to aid in the development of various types of drug formulations.
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The Martini Model in Materials Science.
TL;DR: In this article, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.
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Peptide-Based Drug Delivery Systems.
TL;DR: In this article, a review of peptide-based drug delivery platforms is presented, mainly from the past five years, devoted to the use of peptides-based carriers for delivery of various toxic drugs, mostly anticancer or drugs with limiting bioavailability.
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Surface Functionalization of Graphene-Based Materials: Biological Behavior, Toxicology, and Safe-By-Design Aspects.
Zhiling Guo,Swaroop Chakraborty,Fazel Abdolahpur Monikh,Dimitra-Danai Varsou,Andrew J. Chetwynd,Antreas Afantitis,Iseult Lynch,Peng Zhang +7 more
TL;DR: In this paper, surface functionalization of GBMs, including those intentionally designed for specific applications, as well as those unintentionally acquired (e.g., protein corona formation) from the environment and biota, are reviewed through the lenses of nanotoxicity and design of safe materials (safe-by-design).
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One Pot Silica Nanoparticle Modification and Doxorubicin Encapsulation as pH-Responsive Nanocarriers, Applying PEG/Lysine Aqueous Two Phase System
TL;DR: Aqueous two-phase system (ATPS) based on polyethylene glycol and lysine, which can partition doxorubicin (DOX) as an anticancer drug successfully is presented in this paper .
References
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
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Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen
TL;DR: In el marco del Proyecto subvencionado by the Fundación Antorchas (FAN) as discussed by the authors, el material was digitalizado, e.g., en la Biblioteca del Departamento de Fisica de la Facultad de Ciencias Exactas de la Universidad Nacional de La Plata.
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Andre E. Nel,Lutz Mädler,Darrell Velegol,Tian Xia,Eric M.V. Hoek,Ponisseril Somasundaran,Fred Klaessig,Vince Castranova,Mike Thompson +8 more
TL;DR: Probing the various interfaces of nanoparticle/biological interfaces allows the development of predictive relationships between structure and activity that are determined by nanomaterial properties such as size, shape, surface chemistry, roughness and surface coatings.
Book
Understanding molecular simulation: from algorithms to applications
Daan Frenkel,Berend Smit +1 more
TL;DR: Understanding molecular simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science as discussed by the authors, and provides a good understanding of the basic principles of simulation.
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The weighted histogram analysis method for free-energy calculations on biomolecules. I: The method
TL;DR: The Weighted Histogram Analysis Method (WHAM) as mentioned in this paper is an extension of Ferrenberg and Swendsen's multiple histogram technique for complex biomolecular Hamiltonians.