Keyphrases
Polarizable
100%
Force Field
87%
Atomic multipoles
86%
Amoeba
73%
Polarizable Force Field
50%
Molecular Dynamics Simulation
45%
AMOEBA Force Field
33%
Biomolecular
30%
AMOEBA Polarizable Force Field
25%
Molecular Mechanics
24%
Helix
24%
Phosphatase
23%
Potential Energy Surface
22%
Distance Geometry
21%
Water Model
21%
Quantum Mechanical
19%
Inositol Phosphate
18%
Solvation Free Energy
17%
Cellular Retinol-binding Protein
17%
Molecular Dynamics
16%
Gas Phase
16%
Smoothing Methods
15%
Graphics Processing Unit
14%
Binding Energy
14%
Implicit Solvent
14%
Induced Dipoles
14%
Hydration Free Energy
14%
Electrostatic Model
13%
Repulsion
13%
Water Potential
13%
Solute
13%
Small Molecules
13%
Energy Minimization
12%
OpenMM
12%
Core Structure
12%
Molecular Systems
12%
Energy Surface
12%
Conformational Energy
12%
Ab Initio Energy
12%
Simulated Annealing
12%
Point Dipole
11%
Large Complex Systems
11%
Free Energy Calculations
11%
Helical Peptides
11%
Stereochemistry
11%
Free Energy
11%
X-ray Crystallography
11%
Molecular Simulation
11%
Absolute Binding Free Energy
11%
Retinol
11%
Chemistry
Multipole
86%
Free Energy
56%
Molecular Dynamics
47%
Molecular Mechanic
47%
Electrostatic Force
33%
Energetics
32%
dimer
24%
Solvation
22%
Potential Energy Surface
20%
Hydrogen Bonding
20%
Crystal Structure
13%
Alanine
13%
Energy Minimization
13%
Ligand Binding
12%
Polarizability
11%
NMR Spectroscopy
11%
Stereochemistry
11%
Self-Diffusion
11%
stability
11%
Amino Acid
11%
Liquid Water
10%
Multipole Moment
10%
Electrostatic Potential
9%
Molecular dynamics simulation
8%
Potential Energy
8%
Dielectric Material
8%
Quadrupole
7%
Hydrogen
7%
Electron Density
7%
Nuclear Overhauser Effect
7%
Organic Molecule
6%
Van Der Waals Force
6%
Desolvation
6%
Nucleic Acid
6%
Ab Initio Calculation
6%
Heat of Vaporization
6%
Perturbation Theory
6%
k·p perturbation theory
6%
Cucurbit[8]uril
5%
Electronic State
5%
Molecular Property
5%
Sulfate
5%
IC50
5%
Bicyclic Compound
5%
Regioselectivity
5%
Hygrolidin
5%
Trimethyl Phosphate
5%
Molecular Mechanics Calculation
5%
Bond Model
5%
Retinol
5%
