Keyphrases
Quantum Mechanical
99%
Amber
45%
Drug Discovery
39%
Free Energy Simulation
39%
Machine Learning Potential
35%
Molecular Simulation
34%
Linear Scaling
33%
Density Functional
31%
Mechanical Simulation
30%
Condensed Phase
30%
Free Energy
29%
Quantum Mechanical Force Field
27%
Quantum Model
27%
Semi-empirical Model
25%
Polarizability
24%
Force Field
23%
Kinetic Isotope Effect
23%
Dispersion Interaction
21%
Enhanced Sampling
21%
Ewald Method
20%
Potential Energy
20%
Quantum Force
20%
Mechanical Learning
20%
Functional Expansion
20%
Expansion Method
20%
Many-body
20%
Two-center
20%
Bennett Acceptance Ratio
20%
Free Energy Profile
19%
Transition State
19%
Alchemical Free Energy
18%
Atomic Orbitals
18%
Density Functional Tight Binding
18%
Divide-and-conquer
18%
Ribozyme
18%
Deep Potential
17%
DFTB3
17%
Molecular Dynamics Simulation
17%
Free Energy Functional
16%
Gradient Operator
16%
Spherical Tensors
16%
Graphics Processing Unit
16%
Multipole Expansion
16%
Hybrid Quantum
16%
RNA Catalysis
16%
Tight-binding Model
16%
Catalytic Mechanism
15%
Ribozyme Catalysis
15%
General Base
15%
QM-MM
14%
Chemistry
Free Energy
100%
Ribonucleic Acid
59%
Polarizability
31%
Drug Discovery
30%
Molecular Dynamics
29%
Condensed Phase
27%
dimer
24%
Multipole
23%
Solvation
23%
Charge Density
22%
Potential Energy
22%
Noble Gas Atom
21%
Ligand Binding
21%
Phosphoryl
21%
Binding Energy
21%
Surface Free Energy
20%
Tight Binding Model
20%
DNA
19%
Electronic State
18%
Nucleic Acid
18%
Atomic Orbital
17%
protonation
17%
Electrostatic Force
15%
Hydrogen
15%
Transfer Reaction
15%
Transesterification
15%
Kinetic Isotope Effect
13%
Intermolecular Force
13%
Potential Energy Surface
13%
MNDO Calculation
12%
Transition State
11%
Angular Momentum
11%
Base
10%
Calculation Method
10%
Density Functional Theory
10%
Tautomer
10%
Nucleobase
8%
Lennard-Jones Potential
8%
Path Integral
8%
Quantum Mechanical Method
8%
Proton Transfer
8%
Van Der Waals Force
8%
Stress Corrosion Cracking
8%
Liquid Water
8%
Molecular Orbital
8%
Second Virial Coefficient of the Equation of State
8%
Neglect of Diatomic Differential Overlap
8%
Conformational Isomer
7%
Hydrogen Bonding
7%
Electron Density
7%
Engineering
Mechanical Force
40%
Learning System
36%
Electrostatic Force
23%
Surface Free Energy
23%
Mechanical Interaction
23%
Energy Simulation
21%
Charge Density
21%
Potential Energy
18%
Computer Simulation
14%
Phase Simulation
14%
Polarizability
14%
Mesh Particle
13%
Atomic Size
13%
Transesterification
13%
Gaussians
13%
Density Matrix
13%
Angular Momentum
13%
Energy Levels
12%
Electronic State
12%
Reaction Model
12%
Mols
12%
Two Dimensional
10%
Deep Learning Method
10%
Good Agreement
10%
Phot
8%
Correlation Method
8%
Limitations
8%
Reference Data
8%
Basis Function
8%
Protonation
8%
Carrier Concentration
8%
Quantum Effect
7%
Charge State
7%
Periodic Boundary
6%
Mechanical Energy
6%
Operator Method
6%
Reference Curve
6%
Functional Group
6%
Integral Approach
6%
Frequency Ratio
6%
Internal Energy
6%
Particle Charge
6%
Fast Multipole Method
6%
Interaction Potential
6%
Covalent
6%
Auxiliary Function
6%
Auxiliary Density
6%
Multipole Expansion Point
6%
Computational Effort
6%
Constraint Condition
6%
