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  6. Product Guide Presentation: What High-Speed Molecular Simulation is and How it Accelerates Material Development

Product Guide Presentation: What High-Speed Molecular Simulation is and How it Accelerates Material Development

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last updated:Oct 01, 2025

シュレーディンガー
シュレーディンガー

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

    simulatorEmbedded OSEAI/ETL/WEB application server
【製品総合ガイド】24_MS-Product-Guide_ページ_01.jpg

Product Guide Presentation: What High-Speed Molecular Simulation is and How it Accelerates Material Development

【製品総合ガイド】24_MS-Product-Guide_ページ_01.jpg
【製品総合ガイド】24_MS-Product-Guide_ページ_01.jpg

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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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catalog(11)

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Product Comprehensive Guide

Product Comprehensive Guide

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Schrödinger's platform for materials science

Schrödinger's platform for materials science

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[Case Studies] Machine Learning for Materials Research

[Case Studies] Machine Learning for Materials Research

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This is a Japanese brochure that clearly introduces Schrödinger's materials development support products.

This is a Japanese brochure that clearly introduces Schrödinger's materials development support products.

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Japanese Brochure: Polymer and Resin Property Value Prediction Support Tool

Japanese Brochure: Polymer and Resin Property Value Prediction Support Tool

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[Data - Simplified Version] AI Platform for Materials Informatics: LiveDesign Presentation Materials

[Data - Simplified Version] AI Platform for Materials Informatics: LiveDesign Presentation Materials

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Utilization of Molecular Simulation and Machine Learning for Daily Necessities Development

Utilization of Molecular Simulation and Machine Learning for Daily Necessities Development

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[Japanese Brochure] An Integrated Platform Supporting the Development/Analysis of Semiconductors and Related Technologies

[Japanese Brochure] An Integrated Platform Supporting the Development/Analysis of Semiconductors and Related Technologies

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[Japanese Brochure] Integrated Platform Supporting Battery Material Development

[Japanese Brochure] Integrated Platform Supporting Battery Material Development

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[Case Study] Machine Learning Force Fields for Material Modeling

[Case Study] Machine Learning Force Fields for Material Modeling

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Promotion of Organic Electronics Materials Development

Promotion of Organic Electronics Materials Development

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News about this product(3)

June 16 (Thursday) Online Lecture @ GSENN2022, Denmark

  • Seminar・Event

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).

  • Seminar・Event

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).

  • Seminar・Event

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.

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シュレーディンガー

シュレーディンガー

software

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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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