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An Overview of Electrostatic Free Energy Computations for Solutions and Proteins

  • Published:2014-06-05 Issue:7 Volume:10 Page:2690-2709
  • ISSN:1549-9618
  • Container-title:Journal of Chemical Theory and Computation
  • language:en
  • Short-container-title:J. Chem. Theory Comput.

Author:

Lin Yen-Lin1,Aleksandrov Alexey2,Simonson Thomas2,Roux Benoît13

Affiliation:

1. Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois 60637, United States

2. Department of Biology, Laboratoire de Biochimie (CNRS UMR7654), Ecole Polytechnique, 91128 Palaiseau, France

3. Biosciences Division, Argonne National Laboratory, Argonne, Illinois 60439, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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1. BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations;Journal of Chemical Theory and Computation;2024-08-01

2. Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains;The Journal of Physical Chemistry B;2024-06-11

3. Binding Sites of Bicarbonate in Phosphoenolpyruvate Carboxylase;Journal of Chemical Information and Modeling;2024-03-27

4. Guidelines for Free-Energy Calculations Involving Charge Changes;Journal of Chemical Theory and Computation;2024-01-02

5. Adaptive lambda schemes for efficient relative binding free energy calculation;Journal of Computational Chemistry;2023-12-28
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