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Advances in Molecular Simulation

Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields. It reflects the power of molecular simulation as an effective research t...

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Format: Online
Language:English
Published: MDPI - Multidisciplinary Digital Publishing Institute 2022
Subjects:
molecular dynamics simulation
osmosis
water transport
nanochannel
carbon nanotube
graphene
osmolyte
compartment
rhodopsins
spectral properties of rhodopsins
spectral tuning in rhodopsins
engineering of red-shifted rhodopsins
photobiology
biological photosensors
molecular modeling
multiscale
coarse graining
Monte Carlo simulation
force fields
neural network
many body interactions
sampling
local sampling
local free energy landscape
generalized solvation free energy
molecular solvation theory
three-dimensional reference interaction site model
Kovalenko-Hirata closure
biomolecular simulation
multiple time step MD
protein-ligand binding
biomolecular solvation
antibody
epitope
molecular dynamics
mutation
toll-like receptor
GPU programming
DNA damage
proton transport
drag reduction
surfactant molecules
self-assembly
coarse-grained molecular simulation
numerical method
laser-matter interaction
time-dependent Schrödinger equation
time-dependent unitary transformation method
strong-field ionization
Kramers-Henneberger frame
hairy nanoparticles
adsorption on nanoparticles
nanocarriers
computer simulations
COVID-19
SARS-CoV-2
PF-07321332
α-ketoamide
3CL protease
main protease
DFT
CASTEP
aiMD
ab initio molecular dynamics
phase transition
polymorphism
Janus particles
phase transitions
gemini
force field
parametrisation
antimicrobial
membranes
colloids with competing interactions
periodic microphases
confinement
Monte Carlo
atomistic simulation
molecular simulation
hard sphere
extreme conditions
nanocomposites
cluster
crystallization
atomic structure
packing
semi-flexible polymers
order parameter
n/a
thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues
Online Access:ONIX_20220111_9783036527109_993
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Summary:Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields. It reflects the power of molecular simulation as an effective research tool. We hope that the presented results can provide an impetus for further fruitful studies.

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