Сomputational Techniques

Homology modeling
Ab initio protein structure prediction
Molecular docking
Protein-protein docking and interaction free energy evaluation
Molecular dynamics (MD) simulation
Targeted MD simulation
Monte Carlo simulation
Brownian dynamics simulation
Free energy perturbation (FEP)
FEP simulations of transition states
Multi-scaling computational simulations on complex biological systems
First-principles quantum mechanical (QM) calculations
QM calculations that accurately account for solvent environment effects
Hybrid QM/MM calculations
QM/MM-free energy (QM/MM-FE) calculations
Potential-of-mean-force (PMF) calculations
Molecular mechanics (MM)-based MD simulation on a transition state
QM/MM based MD simulations and PMF calculations
MM/Poisson-Boltzmann Surface Area (MM/PBSA) binding free energy calculations
MM/Generalized Born Surface Area (MM/GBSA) binding free energy calculations
QM/MM-PBSA and QM/MM-GBSA binding free energy calculations
Ligand- and structure-based virtual screening of compound libraries
Virtual screening of virtual biopharmaceutical candidates
Transition-state based virtual screening
De novo design of novel compounds
Quantitative structure-activity relationship (QSAR) analysis
Artificial neural network (ANN) analysis
Druggability analysis
ADME (absorption, distribution, metabolism, and excretion) profiling
Toxicity prediction (to predict a variety of toxicities)
Blood-brain barrier (BBB) permeability prediction