Keyphrases
Conformational Analysis
100%
Orbital Mechanics
100%
Methylphenidate
100%
Molecular Orbital
100%
Molecular Mechanics Method
100%
Force Field
33%
Phenyl Ring
33%
Tripos
33%
Rotational Barrier
33%
Potential Energy Surface
25%
Molecular Orbital Calculations
25%
Random Search
16%
Dopamine
8%
Dielectric
8%
Density Functional Method
8%
Cocaine
8%
Binding Site
8%
Dopamine Transporter
8%
Reuptake
8%
Dopamine Transporter Binding
8%
Protonation
8%
B3LYP/6-31G
8%
Local Minima
8%
General Trends
8%
Drug Treatment
8%
Binding Affinity
8%
Negligible Effects
8%
Local Details
8%
Solvation
8%
Neutral Molecules
8%
Cocaine Abuse
8%
Semi-empirical Molecular Orbital Method
8%
Abuse Potential
8%
Cocaine Binding
8%
Calculation Technique
8%
Solvent Model
8%
Methylphenidate Analogues
8%
Grid Search
8%
Protonated Species
8%
Chemistry
Molecular Mechanic
100%
Molecular Orbital
100%
Methylphenidate
100%
Rotational Barrier
30%
Molecular Orbital Method
30%
Dopamine
23%
Potential Energy Surface
15%
Binding Site
7%
Dielectric Material
7%
DFT-B3LYP Calculation
7%
Kd
7%
Solvation
7%
Conformational Isomer
7%
Conformational Potential Energy Surface
7%