Original Research
Published on 04 Mar 2022
Thermoelectric Conversion From Interface Thermophoresis and Piezoelectric Effects
in Condensed Matter Physics
Frontiers in Physics
doi 10.3389/fphy.2022.823284
- 3,736 views
- 6 citations
63 articles related to "Molecular Dynamics Md Simulation"
Articles
Original Research
Published on 21 Apr 2023
Biological evaluation and in silico studies of novel compounds as potent TAAR1 agonists that could be used in schizophrenia treatment
in Neuropharmacology
Frontiers in Pharmacology
doi 10.3389/fphar.2023.1161964
- 7,274 views
- 4 citations
Review
Published on 19 Jul 2012
Molecular dynamics simulation in virus research
in Virology
Frontiers in Microbiology
doi 10.3389/fmicb.2012.00258
- 23,250 views
- 62 citations
Original Research
Published on 28 Jun 2021
Mutational Landscape of Pirin and Elucidation of the Impact of Most Detrimental Missense Variants That Accelerate the Breast Cancer Pathways: A Computational Modelling Study
in Molecular Diagnostics and Therapeutics
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2021.692835
- 4,959 views
- 34 citations
Original Research
Published on 03 Oct 2022
Insights into the binding mode of AS1411 aptamer to nucleolin
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.1025313
- 12,816 views
- 46 citations
Original Research
Published on 14 Mar 2022
Discovery of Novel HPK1 Inhibitors Through Structure-Based Virtual Screening
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2022.850855
- 14,941 views
- 14 citations
Original Research
Published on 03 Jan 2022
Experimental Characterization of the Hepatitis B Virus Capsid Dynamics by Solid-State NMR
in Structural Biology
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2021.807577
- 4,169 views
- 12 citations
Original Research
Published on 10 Mar 2023
Combining machine learning and structure-based approaches to develop oncogene PIM kinase inhibitors
in Medicinal and Pharmaceutical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1137444
- 5,076 views
- 5 citations
Original Research
Published on 03 Aug 2022
Structural-Guided Identification of Small Molecule Inhibitor of UHRF1 Methyltransferase Activity
in RNA
Frontiers in Genetics
doi 10.3389/fgene.2022.928884
- 5,475 views
- 8 citations
Brief Research Report
Published on 29 Apr 2022
Inferring Conformational State of Myosin Motor in an Atomic Force Microscopy Image via Flexible Fitting Molecular Simulations
in Biophysics
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.882989
- 2,870 views
- 10 citations
Original Research
Published on 06 Jan 2023
Molecular dynamics simulation of shear friction process in tectonically deformed coal
in Economic Geology
Frontiers in Earth Science
doi 10.3389/feart.2022.1030501
- 2,553 views
- 5 citations
Original Research
Published on 06 Feb 2018
Combination of Virtual Screening Protocol by in Silico toward the Discovery of Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00014
- 21,965 views
- 34 citations
Original Research
Published on 10 May 2022
Understanding the P-Loop Conformation in the Determination of Inhibitor Selectivity Toward the Hepatocellular Carcinoma-Associated Dark Kinase STK17B
in Molecular Recognition
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.901603
- 6,593 views
- 11 citations
Original Research
Published on 09 Aug 2022
Identification of PARP12 Inhibitors By Virtual Screening and Molecular Dynamics Simulations
in Pharmacology of Anti-Cancer Drugs
Frontiers in Pharmacology
doi 10.3389/fphar.2022.847499
- 5,224 views
- 23 citations
Original Research
Published on 02 Mar 2022
Investigative on the Molecular Mechanism of Licorice Flavonoids Anti-Melanoma by Network Pharmacology, 3D/2D-QSAR, Molecular Docking, and Molecular Dynamics Simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.843970
- 5,710 views
- 22 citations
Original Research
Published on 03 Jan 2022
Structural Basis of Antibody Conformation and Stability Modulation by Framework Somatic Hypermutation
in B Cell Biology
Frontiers in Immunology
doi 10.3389/fimmu.2021.811632
- 6,586 views
- 13 citations