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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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Salvato in:
Natura: Online
Lingua:inglese
Pubblicazione: MDPI - Multidisciplinary Digital Publishing Institute 2025
Soggetti:
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
Accesso online:ONIX_20250220_9783725824786_293
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