AFToolkit: a framework for molecular modeling of proteins with AlphaFold-derived representations. [PDF]
Brief BioinformSindeeva M +7 more
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Erratum: [Corrigendum] Hepatoprotective activity of chrysin is mediated through TNF-α in chemically-induced acute liver damage: An <i>in vivo</i> study and molecular modeling. [PDF]
Exp Ther MedHermenean A +6 more
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Synthesis, molecular modeling and harnessing the antimicrobial activity of new pyrazine-thiadiazole hybrids. [PDF]
BMC ChemAbumelha HM +7 more
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Soluble epoxide hydrolase inhibitory constituents from the Heartwood of Toxicodendron vernicifluum: isolation, kinetic characterization, molecular modeling, and quantitative analysis. [PDF]
Sci RepKim JH +8 more
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Molecular modeling to simulation: insights into Gaussian QSAR, molecular docking, and DFT for identification of HDAC3 inhibitors for neurocognitive vascular dementia. [PDF]
Sci RepHalder D +4 more
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The past year has seen a maturation of molecular modeling, with an increasing number of comparative studies between established methods becoming possible, together with an explosion of new work especially in the areas of combinatorial chemistry and molecular diversity.
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We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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