Chemical Compounds
Multipole
84%
Molecular Mechanic
83%
Energy
77%
Simulation
66%
Gibbs Free Energy
64%
Ligand
53%
Solvation
52%
Protein
50%
Polarizability
43%
Molecular Dynamics
43%
Force
41%
Quantum Mechanical Method
40%
Error
31%
Biotin
24%
Kd
22%
Sampling
22%
Molecule
21%
Polarization
18%
Surface Area
17%
Solvent
17%
Quadrupole
15%
Perturbation Theory
15%
Entropy
14%
Free Energy of Binding
14%
Density Functional Theory
14%
Flexibility
13%
Proton Transfer
12%
Time Correlation Function
12%
Electrostatic Potential
12%
Magnetic Relaxation
12%
Pseudopotential
12%
Coupled Cluster
12%
Quantum Mechanics
12%
Dipole
11%
Acrolein
11%
Binding Energy
11%
Multipole Moment
10%
Electric Field
10%
Ozone
9%
Chemical Method
9%
Tyrosine
8%
Peroxide
8%
Orbital
8%
Transition State
8%
Fragmentation
7%
Drug
7%
Coupled Cluster Theory
7%
Chemical Transformation
7%
Aqueous Solution
7%
Charge Density
7%
Physics & Astronomy
proteins
83%
ligands
75%
free energy
46%
solvation
43%
field theory (physics)
42%
hydration
37%
multipoles
35%
perturbation
31%
energy
31%
affinity
30%
water
26%
funnels
25%
predictions
24%
interactions
21%
molecular dynamics
20%
molecules
19%
continuums
18%
acroleins
16%
sampling
16%
simulation
16%
atoms
16%
electrostatics
15%
drugs
13%
acids
12%
peroxides
12%
fragments
12%
geometry
12%
biotin
11%
polarization
11%
electronic spectra
11%
perturbation theory
10%
ozone
10%
aqueous solutions
10%
excitation
10%
optimization
10%
density functional theory
10%
closures
9%
cavities
9%
induction
9%
estimates
8%
protons
8%
binding energy
8%
crystal structure
7%
quadrupoles
7%
magnetic relaxation
7%
enzymes
7%
deviation
7%
computer aided manufacturing
7%
dimers
6%
functionals
6%
Engineering & Materials Science
Ligands
100%
Free energy
86%
Proteins
73%
Solvation
70%
Molecular mechanics
68%
Proton transfer
28%
Molecular dynamics
26%
Molecules
26%
Atoms
23%
Density functional theory
19%
Quantum chemistry
19%
Electrostatics
17%
Sampling
17%
Coulomb interactions
16%
Amber
15%
Binding energy
15%
Peptide Hydrolases
14%
Enzymes
12%
Biotin
11%
Hydration
11%
Acids
11%
Excitation energy
10%
Entropy
9%
Water
9%
Binding sites
9%
Metals
9%
Macromolecules
9%
Geometry
7%
Protons
7%
Oxidoreductases
7%
Computer simulation
7%
Crystal structure
6%
Copper
6%
Vibrational spectra
6%
Polarization
6%
Conformations
6%
Uncertainty
5%
Thermodynamics
5%
Chromophores
5%
Dipole moment
5%
Electronic properties
5%
