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3 articles related to "Qm Calculations"

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Articles

Original Research

Published on 18 Jun 2021

Automatically Constructed Neural Network Potentials for Molecular Dynamics Simulation of Zinc Proteins

in Theoretical and Computational Chemistry

Mingyuan Xu
Tong Zhu
John Z. H. Zhang

Frontiers in Chemistry

doi 10.3389/fchem.2021.692200

6,969 views
18 citations

Original Research

Published on 25 Sep 2018

Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2

in Experimental Pharmacology and Drug Discovery

Junhao Li
Hongxiao Zhang
Guixia Liu
Yun Tang
Yaoquan Tu
Weihua Li

Frontiers in Pharmacology

doi 10.3389/fphar.2018.01065

6,201 views
11 citations

Original Research

Published on 22 Dec 2021

Fragment-Based Quantum Mechanical Calculation of Excited-State Properties of Fluorescent RNAs

in Theoretical and Computational Chemistry

Chenfei Shen
Xianwei Wang
Xiao He

Frontiers in Chemistry

doi 10.3389/fchem.2021.801062

3,412 views
5 citations