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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Format:	Online
Sprache:	Englisch
Veröffentlicht:	MDPI - Multidisciplinary Digital Publishing Institute 2025
Schlagworte:	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-Zugang:	ONIX_20250220_9783725824786_293
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Beschreibung
Zusammenfassung:	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, DNA, polysaccharides, lipid membranes, crystals, amorphous solids, or any combination of them; the process of adsorption or desorption at interfaces; protein folding; self-assembly; etc. Aside from the widely spread application of molecular modeling, the techniques of simulation also developed rapidly. Many simulation techniques have emerged, including ab initio molecular dynamics, polarizable force field, reactive molecular dynamics, machine learning accelerated simulation, metadynamics, etc. This reprint includes 13 original papers reporting on molecular simulation works, including quantum chemistry calculation, molecular dynamic simulation, etc., or combined experiments and simulation studies. We hope that this collection of research studies can bring inspiration to readers regarding the application of molecular modeling methods.

Advances in Molecular Modeling in Chemistry

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