Specialist research team
Project experience spans CADD, AIDD, computational chemistry, computational biology, molecular simulation and AI4Science.
Drug screening, molecular simulation, omics and materials modelling
Explore drug screening, molecular simulation, protein and peptide engineering, omics, quantum chemistry and materials modelling. Choose a research domain to view relevant services and report cases.
Computational research mapChoose a domain to view casesAI-assisted drug discoveryAI-assisted drug target discoveryStructure-based drug designLigand design, pharmacophores and QSARADMET and computational toxicologyVirtual screeningSmall-molecule-protein dockingPeptide-protein dockingProtein-protein dockingAntigen-antibody dockingNucleic-acid-protein dockingMetal-protein dockingFully flexible dockingCovalent dockingMolecular dynamicsFree-energy calculationsProtein designAntibody modelling and computational designProtein interaction and interface analysisPeptide and cyclic-peptide designBioinformatics and multi-omicsSingle-cell and spatial omicsAI bioinformaticsAI virtual cells and perturbation predictionSelf-assembly and supramolecular simulationComputational chemistryQuantum chemistry and reaction mechanismsProtein structure modelling and refinementMembrane-protein and biomembrane modellingEnhanced sampling and conformational free energyMaterials modelling and candidate screeningGenomics and transcriptomics analysisProteomics, metabolomics and lipidomicsNetwork pharmacology and target-mechanism analysisReverse target screeningCompetitive binding simulationElectronic structure and molecular propertiesNon-covalent weak-interaction analysisMulticomponent mixture and phase-behaviour simulationCustom scientific computing platformsPharmacophore modellingFragment-based drug designPROTAC design and assessmentPROTAC linker design and optimisationMolecular-glue designDrug repurposingCovalent virtual screeningMulti-target virtual screeningCompound-library design and database miningPBPK and pharmacokinetic modellingMolecular docking and SAR interpretationResidue-interaction and hotspot analysisAlphaFold model docking-readiness assessmentSmall-molecule-DNA/RNA dockingCarbohydrate-protein dockingEnzyme-small-molecule interaction modellingAll-atom molecular dynamicsCoarse-grained molecular dynamicsUmbrella sampling and PMFSteered molecular dynamicsReplica-exchange molecular dynamicsTargeted molecular dynamicsAntibody molecular dynamicsAntibody humanisation designAntibody affinity maturationBispecific antibody designSingle-domain and nanobody designEnzyme design and optimisationComputational protein-vaccine designPeptide-library designCyclic-peptide conformational modellingEpigenomics analysismRNA expression analysismicroRNA analysisMicrobiome and metagenomics analysisBiomarker and target identificationSurvival analysisResearch clinical-data analysisGene co-expression network analysisGene regulatory network analysisConformer search and geometry optimisationTransition-state and reaction-pathway calculationsQM/MM multiscale modellingComputational spectrum predictionFirst-principles materials calculationsCatalyst discovery and reaction mechanismsBattery materials and electrolyte designPorous adsorption and separation materialsPolymer, coating and adhesive formulationPharmaceutical polymorph, salt and cocrystal design
Accelerating scientific discovery through computation and AI
HESUAN is a computational science and AI research-service platform for pharmaceutical and biotechnology companies, universities and research institutions. We combine artificial intelligence, high-performance computing and molecular simulation across drug research, computational biology and materials science.
About HESUAN
Advanced computing platform
High-performance GPU and HPC resources combine with established commercial software, open-source tools and AI models for complex computational work.
End-to-end technical services
Capabilities cover target analysis, virtual screening, molecular design, molecular dynamics, bioinformatics, AI-enabled research and materials simulation.
Tailored research plans
Each computational plan is designed around the scientific question, research objective, available data and required deliverables.
Research partners
Working with university and research teams on defined computational research questions.
Tsinghua UniversityTHU
Peking UniversityPKU
Zhejiang UniversityZJU
Fudan UniversityFDU
Shanghai Jiao Tong UniversitySJTU
University of Science and Technology of ChinaUSTC
Nanjing UniversityNJU
Wuhan UniversityWHU
Sun Yat-sen UniversitySYSU
Huazhong University of Science and TechnologyHUST
Sichuan UniversitySCU
Xi'an Jiaotong UniversityXJTU
Harbin Institute of TechnologyHIT
Tianjin UniversityTJU
Nankai UniversityNKU
Chongqing Medical UniversityCQMU
Wenzhou Medical UniversityWMU
Hangzhou Medical CollegeHMC
Beijing University of Chinese MedicineBUCM
Shihezi UniversitySHZU
Xinjiang Medical UniversityXJMU
Yunnan UniversityYNU
Nanjing University of Science and TechnologyNJUST
China Pharmaceutical UniversityCPU
The University of Hong KongHKU
The Chinese University of Hong KongCUHK
National University of SingaporeNUSApplication scenarios
Start from the research objective, then review appropriate methods, data requirements and deliverables.
Drug discovery and lead optimisation
From target analysis and virtual screening to molecular design and developability assessment.
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Molecular interactions and mechanisms
Combine docking, dynamics, free-energy methods and interaction analysis to study structural mechanisms.
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Protein, peptide and antibody engineering
Reduce experimental design space through structure, sequence, interface and stability analysis.
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Bioinformatics and multi-omics
Connect omics signals, cell states and biological mechanisms from study design and quality control.
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AI4Science and research data analysis
Apply machine learning and representation models within reproducible research workflows.
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Chemical reactions, materials and complex systems
Study electronic structure, reaction paths, self-assembly, material properties and multicomponent systems.
View solutionOur core services
8 research areas organise the current 90 computational research services.
Selected research area
Drug discovery
Connect screening, design, energetics and developability risk from target and chemical-space evidence.
View every service in this area
Research cases
Explore representative work through graphical abstracts and selected computational results.
HS-CASE-0001 · Drug screening
From Large Chemical Space to Candidates for Experimental Review
A staged funnel combines model ranking, structural review, scaffold diversity, developability risk and dynamic evidence to narrow a broad chemical space.
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HS-CASE-0002 · Molecular interactions
From Complex Modeling to Dynamic Stability Review
A reviewable complex hypothesis is tested through trajectory diagnostics, key contacts and local contribution patterns.
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HS-CASE-0008 · Omics and AI
Single-Cell Network In Silico Knockout and State Perturbation Analysis
Single-cell state models and network perturbations prioritise intervention hypotheses with explicit robustness checks.
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HS-CASE-0019 · Self-assembly
Model-Based Evidence Review of Ternary Self-Assembly with MD, MM/GBSA and PCA
Explicit-solvent dynamics, clustering, RDF, contacts, SASA, PCA/FEL and conditional MM/GBSA are combined to review ternary co-assembly and conformational modes.
View caseWhy HESUAN
Interdisciplinary expertise, professional computing, secure data management and flexible service models support each research project.
Interdisciplinary research capabilities
We bring together expertise in computational chemistry, computational biology, bioinformatics, artificial intelligence and materials modelling. Beyond delivering computational results, we design projects around the scientific question, interpret findings and investigate mechanisms to provide testable computational evidence for research.
High-performance computing platform
Backed by high-performance GPU/CPU clusters and a mature scientific software stack, we support compute-intensive work in molecular dynamics, virtual screening, AI modelling, bioinformatics and materials simulation. This infrastructure enables efficient analysis of complex systems and large-scale datasets and helps research projects progress faster.
Data security and confidentiality
We place a high priority on protecting research data, unpublished findings and intellectual property. Standardised data management and project-isolation controls ensure that project materials, computational data and research outputs are handled under strict confidentiality requirements.
Flexible and efficient service models
We support universities, research institutes, biopharmaceutical teams and advanced-materials R&D groups with flexible options ranging from individual calculations to complete computational research programmes. Technical routes and computing resources are allocated according to the research objective, balancing scientific rigour with project timelines and computing costs.
Supported research areas
From disease research, biomolecular engineering and omics to chemistry and materials systems.
Disease and drug research
Biomolecules and engineering
Omics and systems biology
Chemistry and materials
Project enquiry
Submit your request and receive the next-step assessment within one working day
A project plan, schedule and quotation follow the initial assessment.
Research objectAvailable dataExpected deliverables
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