Keyphrases
Ab Initio Calculations
35%
Antipsychotics
23%
Binding Affinity
36%
Binding Interaction
28%
Binding Pocket
23%
Binding Site
21%
Bosonic
28%
Chain Length
20%
Coarse-grained Simulations
20%
Copolymer
40%
D2 Receptor
51%
Density Functional Theory
62%
DFT Study
46%
Diisocyanate
20%
Dimerization
19%
Dissipative Particle Dynamics
41%
Dopamine D2 Receptor (DRD2)
65%
Hard Segment
29%
Helium Clusters
32%
High-throughput Virtual Screening
20%
Hydrogen Bonds (H-bonds)
43%
In Silico
21%
In Vitro Study
28%
Interaction Energy
21%
Interaction Force
23%
Interaction Potential
23%
Ionic Dopants
28%
Li +
32%
Microsolvation
23%
Molecular Dynamics Simulation
100%
Molecular Simulation
19%
Monte Carlo
21%
Na +
26%
Parkinson's Disease
20%
Phenylene
22%
Polycaprolactone
24%
Polypyrrole
56%
Potential Energy Surface
43%
Pyrrole
46%
Quantum Mechanical
19%
Segmented Polyurethane
20%
Side Chain
25%
Simulation Study
56%
Single-stranded DNA (ssDNA)
26%
Small Clusters
23%
Structural Properties
24%
Thiophene
22%
Urea
20%
Urethane
32%
Virtual Screening
31%
Chemistry
Ab Initio Calculation
18%
Adenine
14%
Alkali Metal Cation
9%
Amino Acid
10%
Binding Energy
15%
Binding Site
9%
Canonical Ensemble
11%
CCSD
17%
Coumarin
18%
Crown Ether
18%
Crystal Structure
9%
Denaturation
14%
Density Functional Theory Study
28%
DFT-B3LYP Calculation
11%
Diffusion Monte Carlo
17%
dimer
32%
DNA
31%
Doping Material
35%
electrode
10%
Energetics
24%
Fluorescence Spectroscopy
13%
formation
16%
Fragmentation Reaction
9%
Graphene
9%
Halogen
15%
Helium
46%
Helium Atom
9%
Hydrogen Bonding
25%
Intermolecular Force
14%
Kd
14%
Melting Point
11%
Metal Ion
14%
Møller-Plesset Perturbation Theory
30%
Oligomer
16%
Oligomerization
9%
Oxidation Potential
9%
Pemetrexed
9%
Polymerization
19%
Post-Hartree-Fock Calculation
14%
Potassium Ion
14%
Potential Energy
11%
Potential Energy Surface
36%
Pyran
9%
Pyrrole
18%
Radical Cation
11%
stability
28%
Thiophene
18%
Transition State
11%
Urethane
9%
UV Absorption
12%
