Atomistic Simulation and Drug Design. One research workspace.
Study molecular systems with Atomistic Simulation, or explore biological targets and candidate shortlists with Drug Design. Configure workflows, inspect source records, and keep assumptions in view—from your first question to a reviewable research record.
05 compute fields
Chemistry · Quantum chemistry
Materials science
Biochemistry · Biophysics
Atomistic Simulation and Drug Design / Step by step
From a molecular question to a reviewed next step
Choose Atomistic Simulation for molecular calculations or Drug Design for target and candidate exploration. Define inputs, review preparation, and check limitations. Select a step to see the evidence and researcher decisions involved.
Step 01 / You initiate
Research trigger
- What happens
- Choose Atomistic Simulation for molecular calculations or Drug Design for target exploration. Specify the system, scientific question, and intended method.
- Stage output
- A defined research task with explicit conditions.
- Your role
- You set the scope and decide when to request preparation.
- Evidence trail
- Retain your research question and initial configuration as the starting context.
Check before proceeding. A clear question does not guarantee a suitable method. Check that the selected workflow fits your system.
Workflow guide, not live execution status. Preparing files does not run a calculation: engine execution requires separately configured compute, and final findings require researcher validation.
Scientific context for simulation and design
PubChem
130M+NCBI / NIH
Compound identity, bioassays and properties
ChEMBL
2.4M+EMBL-EBI
Bioactivity and molecular target data
EPA CompTox
900k+US EPA
Toxicity, environmental fate and regulation
AlphaFold DB
200k+EMBL-EBI / DeepMind
Protein structures and confidence metrics
Methods and limitations in view
Review Atomistic Simulation settings and Drug Design source records. Distinguish generated setups, illustrative scores, and actual compute results.
Research context you can retain
Keep available inputs, references, and exports with your work. Review original sources and validate findings before sharing or publishing.
Two complementary research paths
Use Atomistic Simulation to prepare molecular calculations and Drug Design to investigate targets and candidates. Choose the method that fits your scientific question.
Research / Atomistic Simulation
Atomistic Simulation
Explore electronic structure, biomolecular dynamics, and materials at the atomic scale. Configure quantum chemistry, QM/MM, and molecular dynamics workflows; review prepared inputs before executing them with separately configured compute.
Drug Design
Find biological targets in RCSB PDB, ChEMBL, and UniProt. Explore screening methods, compare illustrative candidates, and save a personal shortlist for further investigation.
Live target records · Illustrative candidate scores · Experimental validation required
Open Drug DesignA clear reference for research workflows.
Explore supported engines, request parameters and examples. Understand which workflows run through Rowan and which prepare files for local execution.
Read API documentationIn the documentation
Engine reference
Supported methods, tasks and requirements
Request examples
Parameters and expected responses
Software citations
Provider attribution and source references