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2 articles related to "Ab Initio Molecular Dynamics Simulation"

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Articles

Original Research

Published on 30 May 2018

A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

in Theoretical and Computational Chemistry

Mingyuan Xu
Tong Zhu
John Z. H. Zhang

Frontiers in Chemistry

doi 10.3389/fchem.2018.00189

5,190 views
8 citations

Original Research

Published on 05 Mar 2021

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

in Chemical Physics and Physical Chemistry

Yunfeng Hu
Phonemany Ounkham
Ondrej Marsalek
Thomas E. Markland
Bala Krishmoorthy
Aurora E. Clark

Frontiers in Chemistry

doi 10.3389/fchem.2021.624937

4,029 views
3 citations