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Force Field Builder

Efficient tool for optimizing custom torsion parameters in OPLS4

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Force Field Builder

Overview

Force Field Builder is designed to provide force field parameters for torsions that are not explicitly represented in the force field. The set of molecules is analyzed to locate such torsions and then quantum mechanical calculations are performed to obtain parameters for the torsions. New parameters are seamlessly integrated into the OPLS4 parameters directory for easy use in subsequent simulations.

Key Capabilities

End checkpoint
Build and optimize custom torsion parameters in OPLS4 force field for previously undefined bond dihedrals
End checkpoint
Visualize force field torsion energy profile compared to quantum mechanical (QM) profile
End checkpoint
Easily ensure that the best model is used in the calculation by seamless integration with FEP+

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Materials Science Video

Getting Going with Materials Science Maestro Video Series

A free video series introducing the basics of using Materials Science Maestro.

Life Science Tutorial

Absolute Binding Free Energy Perturbation to Postprocess Docking Results

Use Absolute Binding Free Energy calculations to enrich virtual screening results.

Life Science Tutorial

Glide WS Evaluation of HSP90 Ligands

Build and use Glide WS models to evaluate Hsp90 ligands.

Life Science Tutorial

Evaluating Large Ligand Libraries with Active Learning Glide

Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.

Life Science Tutorial

Defining QM and MM regions in QSite

Define regions to treat with QM and with MM for a QSite calculation.

Life Science Tutorial

pKa Predictions with Jaguar pKa

Predict the pKa of organic molecules with more than one acidic functional group.

Life Science Tutorial

Membrane-Bound FEP+ with A2A

Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A inhibitors using FEP+.

Life Science Tutorial

Heteromultimer Homology Modeling with the Multiple Sequence Viewer/Editor

Build a heteromultimer homology model of human hemoglobin from a bar-head goose hemoglobin structure.

Life Science Tutorial

Training and Evaluating ADMET Models with DeepAutoQSAR

Build and test two models for predicting aqueous solubility using a large dataset.

Life Science Tutorial

Using IFD-MD on a Membrane-bound protein

Set up a membrane-bound protein for IFD-MD and visualize the results.

View more tutorials

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Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Materials Science Webinar

In silico materials development: Integrating atomistic simulation into academic chemistry and engineering labs

In this webinar, we explore Schrödinger’s leading physics-based and machine learning computational technologies and provide a comprehensive introduction to the capabilities of computational modeling in chemistry, materials science, and engineering.

Materials Science Webinar

Overview of Molecular Modelling for Formulations

In this webinar, we give an overview of molecular modeling calculations relevant for formulations in the pharmaceuticals, inks, 3D printing, polymers, batteries and agricultural chemicals industries.

Materials Science Webinar

Chinese: Driving the development of bio-based polymer materials with molecular simulations | 分子模拟技术推进生物基聚合物材料的发展

生物基聚合物（由可再生资源制成的聚合物材料）的应用正在为各个行业，从消费品包装到碳纤维复合材料，带来整体效益。

Materials Science Webinar

Quick Start Workshop: Materials Simulation for Experimentalists

In this webinar, learn how an experimentalist can take advantage of simulation and modeling, as well as practical knowledge about how to get started.

Materials Science Webinar

Driving the Development of Bio-Based Polymers with Molecular Simulation

In this webinar, we’ll explore how research leaders, material scientists and polymer scientists can learn new techniques for screening and evaluating the performance of bio-based polymer materials.

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A Molecular-Level Examination of Amorphous Solid Dispersion Formulation Dissolution

Materials Science Webinar

Demonstration of Coarse-grained Modeling of Drug Formulations using Schrödinger Materials Science Suite

Life Science Publication

A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study

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Towards automated physics-based absolute drug residence time predictions

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Accurate physics-based prediction of binding affinities of RNA- and DNA-targeting ligands

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

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Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.

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