INIS
zeolites
100%
electron density
89%
proteins
87%
molecules
86%
atoms
82%
simulation
81%
interactions
79%
molecular dynamics method
77%
comparative evaluations
70%
point charge
57%
charges
56%
electrostatics
54%
applications
54%
periodicity
47%
approximations
44%
water
43%
energy
42%
design
42%
resolution
42%
levels
42%
ligands
40%
distribution
39%
receptors
38%
values
37%
potentials
32%
investigations
31%
geometry
30%
dynamics
30%
maps
30%
graphs
28%
peaks
27%
density
27%
molecular structure
26%
distance
25%
protein structure
24%
distribution functions
23%
topology
23%
dna
22%
hydrogen
22%
proline
20%
hartree-fock method
20%
multipoles
20%
coordinates
20%
trajectories
19%
modeling
19%
amino acids
18%
evaluation
18%
oxygen
18%
quantum mechanics
17%
monte carlo method
16%
Chemistry
Electron Density
84%
Molecular Dynamics
68%
Density Functional Theory
50%
Structure
41%
Distribution Function
26%
Proline
19%
Electrostatic Potential
19%
Cation
18%
Molecular Structure
18%
Charge Density
16%
Crystal Structure
16%
Amino Acid
15%
Energetics
15%
Deoxyribonucleic Acid
14%
Hartree-Fock Calculation
13%
Butene
13%
Solvation
13%
Aldol Reaction
11%
Reaction Activation Energy
11%
X-Ray Diffraction
11%
Aluminosilicates
10%
Cyclodextrin
10%
Molecular Property
9%
Catalysis
9%
Chabazite
9%
Enamine
9%
Gramicidin A
9%
Alkali Metal
9%
Azobenzene
9%
Gibbs Free Energy
8%
Oxygen Atom
8%
Mordenite
8%
Energy Minimization
8%
Calorific Value
7%
Energy Barrier
7%
Self-Diffusion
7%
Ab Initio Calculation
6%
Electrostatic Field
6%
Multipole Moment
6%
Hydrogen Bonding
6%
Gamma-Aminobutyric Acid
6%
Polarizability
6%
DFT-B3LYP Calculation
6%
Anisotropy
6%
Single Crystal X-Ray Diffraction
6%
Alkaline Earth Metal
6%
Quadrupole Coupling
6%
Bond Length
6%
Monte Carlo Method
6%
4 Aminobutyric Acid A Receptor Blocking Agent
6%
Keyphrases
Point Charge Model
13%
Azobenzene
13%
Aluminophosphate
9%
Atomic multipole Moments
9%
Molecular Electrostatic Potential
9%
Electron Density
9%
Siliceous Zeolite
9%
Gramicidin A
9%
Transmembrane Channel
9%
Medium Resolution
9%
Electron Density Map
9%
Shape Analysis
9%
Critical Point Analysis
9%
Reduced Representation
8%
Force Field
8%
Water Molecule
7%
Mulliken Charges
6%
Fitting Program
6%
Water Structure
6%
Solvate
6%
Topological Analysis of Electron Density
5%
Electron Density Distribution
5%
Molecular Similarity
5%
Density Distribution Function
5%
Electrostatic Potential
5%
Atomic Shell Approximation
5%
Molecular Electrostatic Potential Map
5%
Mechanical Investigation
5%
Structure-activity Relationship
5%
Reduced Model
5%
KcsA
5%
