Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis
Author:
Affiliation:
1. Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
2. Physical and Life Sciences, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
Funder
Defense Threat Reduction Agency
Lawrence Livermore National Laboratory, Office of Science
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00606
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4. Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge?
5. Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
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