[Presentation of Japanese Materials] Supporting high-speed and high-precision prediction of physical properties of polymers and resins.
A GPU-assisted high-speed molecular dynamics engine that supports the rapid and high-precision prediction of physical property values of polymers and resins.
We would like to introduce Schrödinger's software that supports the prediction of physical properties of polymers and resins. 【Product Features】 ■ Accelerates MD calculations with high-efficiency GPU code Tens of thousands of atoms x hundreds of nanoseconds/day = lGPU ■ Unique high-precision force field parameter OPLS4 ■ Diverse polymer structure builder including cross-linked resins ■ Physical property prediction and analysis tools *For more details, please feel free to contact us.
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The GPU-accelerated molecular dynamics calculation engine Desmond implements numerous acceleration algorithms, achieving microsecond-order calculations within a week. The high-precision parameter OPLS4, developed through proprietary research and development, accommodates various molecular structures by developing a vast array of force field parameters from millions of compounds. 【Diverse Polymer Structure Builder Including Crosslinked Resins】 Homopolymers, block copolymers, random copolymers, dendrimers Creation of amorphous structures, interactive crosslinked structure creation features Semicrystalline polymer structures, mixtures of multiple polymers and low molecules Interface structures between dissimilar materials, etc. 【Physical Property Prediction and Analysis Tools】 Density / cohesive energy density / heat of vaporization / specific heat / solubility parameters Glass transition temperature / linear expansion coefficient Stress-strain curves / yield points / elastic constant tensors / Young's modulus / Poisson's ratio Diffusion coefficients of low molecules in polymers Surface tension / interaction energy between dissimilar materials Infiltration rate of low molecules into polymers (water absorption rate in the case of water) SAXS diffraction patterns / structure factors / radial distribution functions Visualization and analysis of polymer electrolyte-ion interactions Dielectric constant / refractive index / Abbe number
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Schrödinger Co., Ltd. is the Japanese subsidiary of Schrödinger Inc., headquartered in New York, USA. Schrödinger has a history of about 30 years in developing software that integrates advanced technologies in chemistry and computer science, primarily in the fields of materials science and life sciences, providing advanced solutions for drug discovery, biologics, and materials research and development.
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