Quantum Chemistry
Theoretical Chemistry Calculations
Solve molecular electronic structures from first principles of quantum mechanics, explaining at the atomic and electronic level "why this reaction happens". Suitable for reaction mechanism verification, structure confirmation, property prediction, and theoretical support for experimental observations.
Typical Use Cases
- Explain anomalies observed experimentally, such as differences in selectivity or activity
- Provide theoretical support for papers in terms of energy, structure, and electronic properties
- Predict the properties of candidate molecules before synthesis to reduce trial-and-error costs
Structure Optimization and Energy Calculations
Conformation search, geometry optimization, frequency validation, and single-point energy calculations, delivering reliable minimum-energy structures and thermodynamic data (enthalpy, entropy, free-energy corrections).
Transition State Search and Reaction Pathways
Transition-state guess construction and optimization, IRC validation, estimation of reaction barriers and rate constants, fully reconstructing the energy profile along the reaction coordinate.
Electronic Properties and Spectrum Prediction
Frontier orbitals, electrostatic potential, charge population, NBO and AIM analysis; simulation and peak assignment of UV/Vis absorption, IR, Raman, and NMR spectra.
Weak Interactions and Solvent Effects
Analysis of non-covalent interactions such as hydrogen bonds, π-π stacking, and halogen bonds; binding energy and stability assessment under implicit/explicit solvent models.
Periodic Systems and Surface Catalysis
Crystal and surface model construction, adsorption configuration optimization, density of states and band structure analysis, energy changes of elementary steps in catalytic cycles.
Molecular Dynamics
Molecular Dynamics Simulations
Track the time evolution of a system at the atomic scale, answering "how it moves and reaches this state". Suitable for conformational changes, stability assessment, transport properties, and dynamic characterization of binding behavior.
Typical Use Cases
- Assess binding stability and key residues of protein–ligand complexes
- Explain structural evolution of materials under different temperature and pressure conditions
- Calculate macroscopic properties such as diffusion coefficient, viscosity, and radial distribution function
System Setup and Force Field Parameterization
Complex structure preparation, topology generation, force field selection, and small-molecule parameterization (RESP charges, GAFF/OPLS parameters) to ensure model reliability from the source.
Equilibration Dynamics Simulation and Analysis
Energy minimization, heating equilibration, and production simulation, combined with routine analyses such as RMSD/RMSF, radius of gyration, hydrogen-bond lifetime, and secondary structure evolution.
Free Energy Calculations and Enhanced Sampling
MM/PBSA, MM/GBSA, and free-energy perturbation (FEP) calculations; enhanced sampling methods such as umbrella sampling and Metadynamics to characterize rare events.
Molecular Docking and Virtual Screening
Semi-flexible/flexible docking, large-scale compound library virtual screening and scoring ranking, combined with dynamics validation to deliver a candidate molecule list.
Materials and Interface System Simulations
Modeling of polymers, membranes, solutions, and solid–liquid interface systems; calculation of diffusion coefficient, viscosity, radial distribution function, and mechanical and transport properties.
Research Services
Research Services
Computation is only the means; serving research output is the goal. We provide end-to-end collaboration from project design and data processing to results presentation, helping teams lacking dedicated computational staff build up their research capabilities.
Teams We Suit
- Experiment-focused research groups seeking to add theoretical computation sections
- Corporate R&D departments needing to outsource computation and focus on core directions
- Graduate students and young researchers wishing to systematically master computational methods
Project Plan Design and Feasibility Assessment
Clarify the computational path based on research goals, and deliver a proposal containing method selection, model scale, computing-power estimation, and risk points, for internal discussion or grant applications.
Data Analysis and Visualization
Cleaning, statistical analysis, and plotting of experimental and computational data, delivering mechanism diagrams, energy level diagrams, conformation diagrams, and dynamic charts that meet journal standards.
Paper and Grant Material Support
Methodology writing, result interpretation, and figure organization for the computational part, assisting with responses to computational questions in reviewer comments and supplementary validation.
Computational Training and Platform Co-development
Customized training for research groups, covering software operation, parameter selection, and result interpretation; assist with building computational environments, job scripts, and automated workflows.
Self-Service Computing
Self-Service Computing
Log in to My Account to freely launch theoretical chemistry and molecular dynamics calculations: independently select software, methods, and structure files; the system automatically generates input files and submits them to the computing cluster, with progress and results viewable in real time.
Free Choice
Independently choose mainstream software and computational methods such as Gaussian, ORCA, VASP, and GROMACS; define your own parameters for fully controllable computation workflows.
Quality Assurance
Built-in standardized input templates and parameter validation automatically check key items before submission, reducing human error at the source for more reliable results.
Real-Time Visibility
Task status, run logs, and output results sync in real time; view and download online anytime, with the entire computation process traceable.
Elastic Computing Power
Automatically schedule CPU/GPU resources based on task scale, with sub-second response for small systems and on-demand scaling for large systems, balancing computing power and cost dynamically.
Public Task Platform
Public Task Marketplace
A task-trading community for research users: post your computation needs here and have them taken on by verified university students, faculty, and researchers; or take on others' tasks and turn idle computing power into income.
Verified Users
All participants are verified by real-name authentication; research background and task-taking records are traceable for peace of mind.
Academic Researchers
Those taking on tasks include graduate students and university faculty in structural biology, theoretical chemistry, materials computation, and other fields, ensuring professional capability.
Two-Way Guarantee
Posting, qualification-based acceptance, delivery, acceptance and platform review are all recorded. The platform neither collects nor escrows funds, so the rights and duties of both sides stay clear.
Transparent Settlement
The platform charges no service fee on task transactions; the reward is settled directly between publisher and assignee, and the full process record is available in My Task Marketplace.
Standard Deliverables
What You Will Receive
Every project is delivered against a unified checklist, ensuring results are traceable, reproducible, and ready to use directly in papers and presentations.
Analysis Report
A complete report document with method description, result interpretation, and conclusion recommendations
Result Figures
Journal-quality high-resolution images and source data tables, supporting secondary editing
Raw Data
Input files, output files, trajectories, and post-processing data fully archived
Q&A Support
Free Q&A within 3 months after project completion, with priority scheduling for submission supplementary calculations
Software & Computing
Full Coverage of Mainstream Computational Software
Familiar with the parameter systems of various commercial and open-source software, and flexibly adaptable to your existing environment and licensing.
Self-Built Cluster + Elastic Cloud
Hybrid deployment of CPU and GPU nodes, with fast response for small systems and on-demand scaling for large systems, balancing computing power and cost dynamically.
Job Scheduling and Monitoring
Task queue management and convergence status monitoring, with automatic alerts and re-computation for abnormal tasks to avoid idle computing power.
Automated Toolchain
Self-built libraries of batch modeling, parameter generation, and post-processing scripts, improving consistency and significantly shortening delivery cycles.