Editorial
Published on 29 Nov 2021
Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.789299
- 3,278 views
- 2 citations
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468 articles
Articles
Original Research
Published on 29 Nov 2021
Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.774416
- 2,197 views
- 2 citations
Original Research
Published on 25 Nov 2021
The GW/BSE Method in Magnetic Fields
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.746162
- 3,310 views
- 16 citations
Original Research
Published on 25 Nov 2021
Quantum Dynamics of Rotational Transitions in CN (X2Σ+) by H+ Collisions
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.790416
- 1,836 views
- 1 citation
Original Research
Published on 19 Nov 2021
Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.788813
- 2,846 views
- 28 citations
Original Research
Published on 17 Nov 2021
Predicting New Anti-Norovirus Inhibitor With the Help of Machine Learning Algorithms and Molecular Dynamics Simulation–Based Model
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.753427
- 3,918 views
- 7 citations
Original Research
Published on 15 Nov 2021
Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.789522
- 1,498 views
Original Research
Published on 12 Nov 2021
Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.767421
- 3,062 views
- 2 citations
Original Research
Published on 12 Nov 2021
Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.796695
- 3,038 views
- 18 citations
Original Research
Published on 11 Nov 2021
Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.796323
- 1,544 views
- 2 citations
Original Research
Published on 09 Nov 2021
Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.783444
- 2,331 views
- 1 citation
Original Research
Published on 29 Oct 2021
Scrutinizing GW-Based Methods Using the Hubbard Dimer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.751054
- 2,792 views
- 22 citations
Original Research
Published on 29 Oct 2021
Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.773015
- 3,387 views
- 2 citations
Original Research
Published on 28 Oct 2021
Redesigning Vina@QNLM for Ultra-Large-Scale Molecular Docking and Screening on a Sunway Supercomputer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.750325
- 4,180 views
- 9 citations
Original Research
Published on 27 Oct 2021
OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity Based on Residue-Atom Contacting Shells
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.753002
- 7,697 views
- 70 citations
Editorial
Published on 25 Oct 2021
Editorial: Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.786865
- 1,265 views