Knowledge Base
Contents:
- Physics
- Molecular Dynamics
- Potential Energy Function
- Force Field
- Hamiltonian
- Statistical Mechanics
- State Function
- Ensemble
- Free Energy
- Boltzmann Distribution
- Collective Variables (Reaction Coordinates)
- Slow Degrees of Freedom
- Enhanced Sampling
- Quantum Mechanics
- Operator
- Schrödinger Equation
- First Principle
- Wave Function
- Born-Oppenheimer Approximation
- Density Functional Theory
- Chemistry
- Atomic Orbitals
- Electronegativity
- Chemical Bond
- Functional Group
- Aromatic
- Conformation
- Isomers
- Stereoisomerism
- Cis-trans Isomerism
- Tautomerism
- Amino Acids
- Protein Structure
- Ligand
- Receptor
- Lock and Key Model
- Induced Fit Model
- Molecular Docking
- Reversible Reaction
- Chemical Equilibrium
- van der Waals force
- Hydrophobic interaction
- Thermodynamics
- Kinetics
- Biology
- Cell Biology
- Biochemistry
- Molecular Biology
- Genetics
- X-omics
- Systems biology
- Synthetic biology
- Epidemiology
- Enzyme
- Phase I/II biotransformation
- Cytochrome P450
- Drug targets
- Active site
- Cofactor/Prosthetic group/Coenzyme
- Michaelis-Menten equation
- Kinase
- Receptor tyrosine kinase
- G protein coupled receptors (GPCR)
- Catalytic receptor
- Transport protein
- Carrier protein
- Ion channel
- Nuclear hormone receptors (NHR)
- Ubiquitination
- Proteasome
- Heat shock proteins (HSP)
- Tubulins
- Binding Site Detection for Receptors
- Immunology
- Antigenicity and immunogenicity
- Monoclonal antibody, vaccine and neoantigen
- Prediction and design of protein-protein interaction
- Yield, Solubility, Stability of therapeutic Macromolecules
- Immuno-therapy
- Cell therapy
- Pharmacy
- Pharmaceutics
- Pharmacokinetics
- Pharmacodynamics
- Medicinal Chemistry
- Synthetic Route Design
- Retrosynthesis
- Bioisostere
- Reaction Output Prediction
- Patent recognition/Literature information extraction
- Property Prediction for Ligands
- Bioactivity
- Druggability
- Druggability Prediction for Receptors
- Pharmacophore
- Prediction of structure-activity relationship
- Molecule Generation
- Formulation Design
- Regenerative medicine
- References