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
basic information
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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June 16 (Thursday) Online Lecture @ GSENN2022, Denmark
Our senior scientist, Mr. Hinizaki, will give an invited lecture online at GSENN2022, held in Copenhagen, Denmark, titled "Classification of Nanostructured Materials and Extension of it to the Fractal Structures." He will propose a method for classifying complex nanostructures based on the dimensions of their substructures and extend the concept to materials with more complex fractal dimensions, such as gels. He will also discuss the modeling of complex systems for molecular dynamics using Schrödinger's Materials Science Suites, providing examples of substructures with different dimensions.
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We will be exhibiting at the "Spring Academic Conference of the Applied Physics Society" from March 22 (Tuesday) to March 26 (Saturday).
Schrödinger, Inc. will be exhibiting at the "Spring Academic Conference of the Japan Society of Applied Physics" held at Aoyama Gakuin University, Sagamihara Campus (Sagamihara City, Kanagawa Prefecture) from March 22 (Tuesday) to March 26 (Saturday), 2022. At our exhibition booth, we will provide explanations of our products and services, as well as consultations regarding any challenges you may have. We look forward to welcoming researchers interested in atomic-level simulations related to semiconductor manufacturing and resin encapsulation using molecular simulation software. Please feel free to stop by!
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We will be exhibiting at "Kansai Plastic Japan" from May 11 (Wednesday) to May 13 (Friday).
Schrödinger, Inc. will be exhibiting at the 10th [Kansai] Plastic Japan (May 11-13, at Intex Osaka). At our booth, you can experience our unique materials development support software based on LiveDesign. Additionally, in a specialized technical seminar, Takashi Ishizaki, Strategic Deployment Manager, will give a lecture titled "Data Accumulation Platform for Utilizing Open Source in Materials Informatics" on May 11 (Wednesday) at 10:00 AM.
