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MacroModel

Versatile, full-featured molecular modeling program

MacroModel

Overview

MacroModel is a force field-based molecular modeling tool with a range of advanced features and methods for examining molecular conformations, molecular motion, and intermolecular interactions. This flexible program can be utilized for diverse research applications, including organic and inorganic molecules and oligomers, organometallic complexes, and complex biological systems.

Key Capabilities

Trusted energetics

Obtain reliable estimation of energetics using a combination of high-quality force fields and GB/SA implicit solvation model

Industry-leading conformation search

Benefit from a wide range of conformational searching methods, capable of handling systems ranging from small molecules to entire proteins with the ability to apply constraints and focus the calculation on a small region to enhance speed

Flexible constraints

Apply constraints to focus the calculation on a small region to enhance speed

Efficient serial calculations in one click

Automatically perform separate calculations on many different input molecules

Integrated to complement many other tools

Improve efficiency and accuracy of conformational investigation and minimization for molecular mechanics, molecular dynamics and quantum mechanics calculations

Diverse force fields selection options

Leverage a diversity of force fields, including MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, OPLS_2005, and OPLS4, to support a wide range of research applications

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Publications

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

Materials Science
Benzene Tetraamide: A covalent supramolecular dual motif in dynamic covalent polymer networks
Materials Science
Molecular mechanisms involved in the chemical instability of ONC201 and methods to counter Its degradation in solution
Materials Science
Computational prodrug design methodology for liposome formulability enhancement of small-molecule APIs
Materials Science
Water binding and hygroscopicity in π-conjugated polyelectrolytes
Materials Science
Design, synthesis, and molecular modeling of new and safe azole oxime esters with promising antifungal activity
Materials Science
Polymorphic amyloid nanostructures of hormone peptides involved in glucose homeostasis display reversible amyloid formation
Materials Science
Rheological behavior and molecular dynamics simulation of ‘-carrageenan/casein under simulated gastrointestinal electrolyte conditions
Materials Science
Nanostructured Lipid Carriers (NLCs) of Lumefantrine with Enhanced Permeation
Materials Science
Decarbonylative Fluoroalkylation at Palladium(II): From Fundamental Organometallic Studies to Catalysis
Materials Science
Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries

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.

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.