EDITORIAL
Published on 13 Sep 2018
Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications
doi 10.3389/fchem.2018.00357
- 7,061 views
- 31 citations
- Frontiers in Chemistry
- Theoretical and Computational Chemistry
- Research Topics
- Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications
Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications
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Articles
ORIGINAL RESEARCH
Published on 10 Jul 2018
Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations
doi 10.3389/fchem.2018.00275
- 3,079 views
- 17 citations
ORIGINAL RESEARCH
Published on 28 Jun 2018
QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
doi 10.3389/fchem.2018.00249
- 5,499 views
- 19 citations
ORIGINAL RESEARCH
Published on 30 May 2018
A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
doi 10.3389/fchem.2018.00189
- 2,651 views
- 5 citations
ORIGINAL RESEARCH
Published on 15 May 2018
QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases
![QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases](https://www.frontiersin.org/files/myhome article library/374248/374248_Thumb_400.jpg)
doi 10.3389/fchem.2018.00164
- 2,538 views
- 7 citations
ORIGINAL RESEARCH
Published on 08 May 2018
Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
doi 10.3389/fchem.2018.00150
- 3,519 views
- 18 citations
ORIGINAL RESEARCH
Published on 01 May 2018
Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative
doi 10.3389/fchem.2018.00136
- 4,570 views
- 54 citations
ORIGINAL RESEARCH
Published on 19 Apr 2018
Exploring the Interaction Mechanism Between Cyclopeptide DC3 and Androgen Receptor Using Molecular Dynamics Simulations and Free Energy Calculations
doi 10.3389/fchem.2018.00119
- 3,636 views
- 9 citations
ORIGINAL RESEARCH
Published on 17 Apr 2018
Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems
doi 10.3389/fchem.2018.00116
- 6,699 views
- 14 citations
ORIGINAL RESEARCH
Published on 03 Apr 2018
On the Difference Between Additive and Subtractive QM/MM Calculations
doi 10.3389/fchem.2018.00089
- 10,797 views
- 82 citations
REVIEW
Published on 03 Apr 2018
Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules
doi 10.3389/fchem.2018.00086
- 7,019 views
- 16 citations
REVIEW
Published on 21 Mar 2018
Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
doi 10.3389/fchem.2018.00070
- 3,448 views
- 29 citations
Published in
Frontiers in Chemistry
- Theoretical and Computational Chemistry
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- 82kTopic views
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