Versatile, full-featured program for molecular modeling
The Advantages of Force Field-based Molecular Modeling
The energy and properties of a chemical system depend on the exact three-dimensional molecular structure. Subtle variations in functional groups can result in dramatic differences in behavior. Force field methods that represent the potential energy of a molecule as simple functions of distances and angles between atoms have proven to be an efficient and effective approach to obtaining accurate relative energies for chemical systems. The efficiency of force field-based calculations allows the exploration of large portions of the conformational space, revealing the detailed relationship between structure and energy.
Force field-based molecular modeling is routinely applied to examine molecular conformations, molecular motion, and intermolecular interactions for a wide range of different materials including organic and inorganic molecules and oligomers, organometallic complexes as well complex biological systems.
MacroModel's combination of high-quality force fields and GB/SA effective solvation model leads to reliably accurate estimations of energies.
MacroModel performs molecular dynamics simulations to model systems at finite temperatures using stochastic dynamics and mixed Monte Carlo algorithms. MacroModel computes free energy changes using free energy perturbation method and the MINTA analysis module.
Superior conformational analysis:
MacroModel supports a wide range of conformational searching methods, capable of handling systems ranging from small molecules to entire proteins. Investigating conformational space is important for understanding structural-property dependence, and for constructing initial models for Molecular Dynamics simulations.
Force field selection:
MacroModel supports all leading force fields, including MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, OPLS_2005 and OPLS3 , to support a wide range of research applications.
Schrödinger is committed to the continued development of MacroModel. MacroModel has evolved over the years, driven by one of the largest user bases in molecular modeling, to enhance capabilities, improve performance, and to incorporate the latest scientific advances.
Citations and Acknowledgements
Schrödinger Release 2017-1: MacroModel, Schrödinger, LLC, New York, NY, 2017.