Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds
Author:
Affiliation:
1. DTU Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark
Funder
Villum Fonden
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00613
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1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
2. A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers
3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
4. QM/MM Methods for Biomolecular Systems
5. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
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