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Computer Simulation of Biomolecular Systems pp 83–96Cite as

The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data

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Part of the Computer Simulations of Biomolecular Systems book series (CSBS,volume 3)

Abstract

In this chapter, we present an overview on our approach to developing a molecular mechanical model for organic and biological molecules and our opinions on what are the most important issues that go into the development of such a model. Since molecular mechanical models are more thoroughly reviewed by Hunenberger et al. [1], it is not inappropriate that we focus more on general principles and philosophy here. The main focus on new results presented here are consequences of some recent high-level ab initio calculations carried out by Beachy et al. [2]. This leads to a slight modification of our previously presented force field; we call this new model C96.

Keywords

  • Force Field
  • Quantum Mechanical Calculation
  • Conformational Energy
  • Solvation Free Energy
  • Free Energy Barrier

These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Author information

Author notes

  1. Wendy Cornell

    Present address: Parke-Davis Pharmaceuticals, 2800 Plymouth Road, Ann Arbor, MI, 48105, USA

  2. Thomas Fox

    Present address: A Chem Forschung/CADD, Dr. Karl Thomae GmbH, D-88397, Biberach, Germany

Authors and Affiliations

  1. Department of Pharmaceutical Chemistry, University of California at San Francisco, San Francisco, CA, 94143-0446, USA

    Peter Kollman, Richard Dixon, Wendy Cornell & Thomas Fox

  2. NASA Ames Research Center, Moffet Field, CA, 94035-1000, USA

    Chris Chipot & Andrew Pohorille

Authors
  1. Peter Kollman
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  2. Richard Dixon
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  3. Wendy Cornell
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  4. Thomas Fox
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  5. Chris Chipot
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  6. Andrew Pohorille
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Editor information

Editors and Affiliations

  1. Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092, Zürich, Switzerland

    Wilfred F. van Gunsteren

  2. Amdyn Systems Inc., 28 Tower Street, 02143, Somerville, Massachusetts, USA

    Paul K. Weiner

  3. Zeneca Pharmaceuticals, Alderley Park, Macclesfied, SK10 4TG, Cheshire, UK

    Anthony J. Wilkinson

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© 1997 Springer Science+Business Media Dordrecht

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Kollman, P., Dixon, R., Cornell, W., Fox, T., Chipot, C., Pohorille, A. (1997). The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data. In: van Gunsteren, W.F., Weiner, P.K., Wilkinson, A.J. (eds) Computer Simulation of Biomolecular Systems. Computer Simulations of Biomolecular Systems, vol 3. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-1120-3_2

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  • DOI: https://doi.org/10.1007/978-94-017-1120-3_2

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-8528-3

  • Online ISBN: 978-94-017-1120-3

  • eBook Packages: Springer Book Archive

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