Product Guide Presentation: What High-Speed Molecular Simulation is and How it Accelerates Material Development
Supporting material research and development through high-speed molecular simulations! Here is an overview of our products.
Our Materials Science Suite is capable of addressing a wide range of materials research fields. ■ Property predictions through Density Functional Theory (DFT) calculations and first-principles calculations for periodic systems HOMO/LUMO/pKa/solvent effects/IR/Raman/UV-vis/VCD/NMR/oxidation-reduction potential/triplet excited state energy/TADF S1-Tx gap/fluorescence/phosphorescence/vibrational calculations/structure optimization/transition state calculations/reaction pathway analysis/adsorption energy/bond dissociation energy/electron and hole mobility/reorientation (rearrangement, reconfiguration) energy ■ Property predictions using Molecular Mechanics (MM) methods, Molecular Dynamics (MD) methods, and coarse-grained MD Density/conformation analysis/crosslinked structures/Young's modulus/viscosity/surface tension/glass transition temperature (Tg)/molecular diffusion/thermal expansion/crystal morphology/swelling/stress-strain curves/solubility parameters Methods usable in machine learning Generation of various descriptors and fingerprints/Partial Least Squares (PLS) regression/multiple linear regression (MLR)/Principal Component Regression (PCR)/Kernel PLS/Bayesian classification/Recursive Partitioning (RP) analysis/Self-Organizing Maps/Tg, dielectric constant, boiling point, vapor pressure prediction models/genetic algorithms/active learning
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We provide a digital chemistry platform managed by physics-based modeling, amplified by machine learning, and optimized through team-based intelligence. [Catalog Products] ■ Platform Software: MS Maestro, LiveDesign ■ Simulation Engines: Desmond, MacroModel, Jaguar ■ Application-Specific Applications - Molecular Dynamics & Molecular Mechanics: OPLS4, MS Transport, MS CG, MS Penetrant Loading, MS Morph - Quantum Mechanics: GA Optelectronics, Quantum ESPRESSO GUI - Multiscale: MS Mobility, MS Reactivity, MS Dielectric - Machine Learning: AutoQSAR, MS Informatics *For more details, please feel free to contact us.
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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.