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Polarizable force fields for molecular dynamics simulations of biomolecules

  • Published:2015-01-26 Issue:2 Volume:5 Page:241-254
  • ISSN:1759-0876
  • Container-title:Wiley Interdisciplinary Reviews: Computational Molecular Science
  • language:en
  • Short-container-title:WIREs Comput Mol Sci

Author:

Baker Christopher M.1

Affiliation:

1. Syngenta; Jealott's Hill International Research Centre; Bracknell Berkshire UK

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

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2. Modeling Substrate Entry into the P-Glycoprotein Efflux Pump at the Blood–Brain Barrier;Journal of Medicinal Chemistry;2023-12-14

3. Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes;Journal of Chemical Information and Modeling;2023-12-05

4. Enhance the Strong Scaling of LAMMPS on Fugaku;Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis;2023-11-11

5. Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness;Journal of Chemical Theory and Computation;2023-09-01
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