필 사이언스   EndNote   CambridgeSoft   Systat 
회사 제품 솔루션 리소스 문의
CombiGlide Glide Jaguar Liaison LigPrep MacroModel Maestro Phase Prime QikProp QSite Strike  
Overview/Features
Publications
Download Brochure
Overview
  MacroModel: Versatile, full-featured program for molecular modeling
MacroModel combines leading force fields, accurate effective solvation models, and advanced conformational searching methods to provide the most complete molecular modeling package suitable for a wide array of research.


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, such as those in a ligand-receptor complex.

HIV integrase with Magnesium cofactor and inhibitor 5 CITEP. The Magnesium cofactor is shown in yellow and the chelating residues are shown in tube representation. The ligand is shown in 90% CPK (blue) and 100% CPK volume (translucent white). The geometry of the ligand and key residues was predicted with MacroModel.
   Features
 
Unmatched accuracy: MacroModel's combination of high-quality force fields and GB/SA effective solvation model leads to reliably accurate estimations of energies.
Advanced simulation: 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.
Force field selection: MacroModel supports all leading force fields, including MM2, MM3, AMBER, AMBER94, MMFF, OPLS, MMFFs and OPLS-AA, to support a wide range of research applications.
Development commitment: Schrodinger 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.
    Home  |  About  |  Products  |  Solutions  |  Resource  |  Contact 
   Copyright© 2008 Schroinger, LLC All Rights Reserved.
   필 사이언스㈜ 경기도 고양시 일산동구 백석동 1141-2 ☎ 031-905-7754