Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

Document Details

Document Type
Pub Defense Publication
Publication Date
Nov 05, 2015
Source ID
10.1021/acs.jctc.5b00606

Entities

People

  • Brian J. Bennion
  • Edmond Y. Lau
  • Felice C. Lightstone
  • Jean-luc Fattebert
  • Patrick Huang

Organizations

  • Defense Threat Reduction Agency
  • Lawrence Livermore National Laboratory