Advances in Molecular Modeling in Chemistry

Molecular modeling is playing a crucial role in chemistry investigations. With the current developments in computing power, it is possible to achieve large-scale simulations. Molecular modeling has been applied successfully in many areas of chemistry, e.g., the behavior of liquid solutions, proteins...

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Formaat:	Online
Taal:	Engels
Gepubliceerd in:	MDPI - Multidisciplinary Digital Publishing Institute 2025
Onderwerpen:	Triton X micelle hydration number solvent accessible surface area CD47 CD172a post-translated modification molecular dynamics simulation structure–function relation mechano-chemical regulation ADN/PDO cocrystal attachment energy model molecular dynamics growth morphology DFT molecular modeling Infrared spectroscopy multi-molecular fragment interception n-dodecane SiO2 surface adsorption detachment MD simulation betaine molecular dynamics simulations air-water interface monolayer structure metabolism molecular docking di-isononyl phthalate monoesters toxicological effects water dissociation hydrogen bond network TiO2 ReaxFF graphene/WS2 heterojunctions electronic transport first-principles calculation new-type 2D iodine materials electron transport doping of metal elements applying the bias first principles aluminum complex density functional theory ring-opening alternating copolymerization ligand effect multivariate linear regression new-type molecular chain size dependence polyphenols palmitate β-lactoglobulin MM/GBSA thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general thema EDItEUR::P Mathematics and Science::PH Physics::PHH Thermodynamics and heat
Online toegang:	ONIX_20250220_9783725824786_293
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Advances in Molecular Modeling in Chemistry

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