Backed by top-tier supercomputing and an all-postgraduate team, KEYAN calculation offers customized Molecular Dynamics (MD) simulations. We precisely reveal macromolecular conformations and material dynamics, helping you produce top-journal-quality data.
Accurately simulate protein folding, helical conformational changes, and dynamic drug-receptor docking. Utilizing advanced techniques like Free Energy Perturbation (FEP) to deeply analyze binding affinity, accelerating innovative drug discovery.
Reconstruct deformation and fracture mechanisms under tensile, compressive, and shear stress at the atomic scale. Precisely simulate thermodynamic transitions like melting and glass transitions to evaluate ultimate physical properties.
Investigate fluid diffusion and permeation in porous materials and complex membrane systems. Accurately reproduce wetting, friction, and dynamic interfacial ion adsorption processes, benefiting desalination and nano-lubrication engineering.
Construct complex polymer cross-linking networks and organic-inorganic composite systems. Dynamically track polymer chain motion and relaxation to deeply analyze glass transition temperature (Tg), thermal stability, and toughening mechanisms.
The deliverables are highly comprehensive, including but not limited to: RMSD/RMSF curves for stability assessment, Radial Distribution Functions (RDF), binding free energy calculations (e.g., MM-PBSA), hydrogen bond network analysis, as well as high-definition dynamic trajectory videos and high-quality data charts ready for publication.
We strictly reject the use of simplistic ball-and-stick models or channel representations for protein systems. Instead, our expert team utilizes accurate secondary structure rendering to realistically restore the helical conformations (such as true α-helices and β-sheets) and spatial topology of biomacromolecules, ensuring the graphics meet the aesthetic and professional standards of top-tier journals.
The choice of force field directly determines simulation accuracy. We typically use AMBER or CHARMM for biological systems; OPLS-AA or COMPASS for materials and polymers; and TIP3P/TIP4P models for water solvents. We conduct rigorous scientific evaluations based on your specific molecular composition, avoiding blind application.
It depends on the physical phenomena you wish to observe. Local molecular vibrations require only picoseconds (ps); whereas protein folding, drug diffusion, or polymer relaxation require nanoseconds (ns) to microseconds (µs). Backed by Keyan Calculation's top-tier GPU cluster, we ensure full convergence for long-timescale simulations.
Leveraging our robust local computing infrastructure, we can effortlessly handle large-scale systems ranging from tens of thousands to millions of atoms, fully meeting the demanding requirements of complex solid-liquid interfaces, macromolecular aggregates, and all-atom multi-scale simulations.
Not a problem. We provide professional de novo modeling services. Through homology modeling, extraction from major crystal databases, or preliminary quantum chemical optimization, our expert team will construct initial conformations with profound physical and chemical significance for you.
Tell us what you're working on—our PhD-level team will respond quickly with a tailored solution and quotation (DFT/MD/FEM/CFD, 200+ PFlops compute resources, or end-to-end manuscript support).
