Services

Quantum chemistry

First-principles predictions of structure, energetics, spectra, and reaction mechanisms.

Molecular dynamics

Time-dependent insights into conformations, bindings, stability, and thermodynamics and kinetics.

QSAR machine learning

Translations of structure-property data into predictive maps of potency and developability.

Cheminformatics

Informatics at scale through representation, search, and reaction-aware analytics for triage and libraries.

Protein structure prediction

Comparative modeling to produce a 3D structure for experimental planning and biologic design.

Biomolecular molecular dynamics

An ensemble view of conformations, flexibilities, functions, and motions for decision-useful predictions.

Mutational analysis and protein engineering

Substitutions and sequence variants for improved stability, activity, specificity, and expression.

Mechanistic and interaction modelling

Electrostatics, free-energy, and QM/MM to quantify the energetic determinants of function and reactivity.

Continuum and field-based simulation

CFD and electromagnetic or elastic PDE solvers to predict spatiotemporal fields from first principles for performance, safety margins, and design.

Multiscale and reduced-order modeling

Tractable surrogates that preserve dominant mechanisms, enabling rapid parameter sweeps, uncertainty quantification, and real-time decision support.

Statistical physics and stochastic simulation

Equilibrium distribution methods for phase behavior, fluctuation-driven effects, and macroscopic observables inferred from microscopic rules.

Inverse problems and data assimilation

Integrated models to infer latent parameters, calibrate predictive systems, and generate defensible forecasts with explicitly quantified uncertainty.