Review
Published on 11 Aug 2021
Recent Developments in Free Energy Calculations for Drug Discovery
in Molecular Recognition
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2021.712085
- 35,684 views
- 129 citations
178 articles related to "Molecular Dynamics Md Simulations"
Articles
Review
Published on 05 May 2015
Information flow and protein dynamics: the interplay between nuclear magnetic resonance spectroscopy and molecular dynamics simulations
in Plant Systems and Synthetic Biology
Frontiers in Plant Science
doi 10.3389/fpls.2015.00306
- 9,200 views
- 14 citations
PDF-read only
Research article
Published on 25 Jun 2020
Universal behavior of the band gap as a function of the atomic mean-square displacement in laser-excited silicon
Advanced Optical Technologies
doi 10.1515/aot-2019-0063
Review
Published on 16 Jun 2022
Rotational Mechanism of FO Motor in the F-Type ATP Synthase Driven by the Proton Motive Force
in Microbial Physiology and Metabolism
Frontiers in Microbiology
doi 10.3389/fmicb.2022.872565
- 8,321 views
- 15 citations
Review
Published on 07 Dec 2018
Integrating Experiment and Theory to Understand TCR-pMHC Dynamics
in T Cell Biology
Frontiers in Immunology
doi 10.3389/fimmu.2018.02898
- 10,995 views
- 31 citations
Original Research
Published on 12 Oct 2023
A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
in Process and Energy Systems Engineering
Frontiers in Energy Research
doi 10.3389/fenrg.2023.1271359
- 3,246 views
- 2 citations
Original Research
Published on 26 Jan 2026
Multi-omics integration identifies ganoderic acid A as a TNFα inhibitor for treating sepsis-related liver injury
in Inflammation Pharmacology
Frontiers in Pharmacology
doi 10.3389/fphar.2026.1754172
- 554 views
Original Research
Published on 19 Apr 2024
Interaction of functionalized graphene with cellular membranes: an in silico investigation of graphene-based nanovehicle toward biomedical applications
in Computational Nanotechnology
Frontiers in Nanotechnology
doi 10.3389/fnano.2024.1347284
- 2,683 views
- 7 citations
Original Research
Published on 09 Mar 2022
Molecular Dynamics Simulation of the Nanoindentation of Coal Vitrinite
in Economic Geology
Frontiers in Earth Science
doi 10.3389/feart.2022.856290
- 3,541 views
- 6 citations
Brief Research Report
Published on 04 Jul 2022
Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations
in Molecular Recognition
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2022.922361
- 5,246 views
- 8 citations
Original Research
Published on 07 Jul 2023
Structural determinants underlying high-temperature adaptation of thermophilic xylanase from hot-spring microorganisms
in Extreme Microbiology
Frontiers in Microbiology
doi 10.3389/fmicb.2023.1210420
- 2,910 views
- 2 citations
Original Research
Published on 21 Feb 2023
The effect of rhamnolipids on fungal membrane models as described by their interactions with phospholipids and sterols: An in silico study
in Chemical Biology
Frontiers in Chemistry
doi 10.3389/fchem.2023.1124129
- 5,063 views
- 9 citations
Original Research
Published on 06 Jan 2023
Atomistic tensile deformation mechanisms in a CrCoNi medium-entropy alloy with gradient nano-grained structure at cryogenic temperature
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2022.1118952
- 3,381 views
- 3 citations
Original Research
Published on 25 Apr 2022
Computational Insights of Unfolding of N-Terminal Domain of TDP-43 Reveal the Conformational Heterogeneity in the Unfolding Pathway
in Molecular Signalling and Pathways
Frontiers in Molecular Neuroscience
doi 10.3389/fnmol.2022.822863
- 3,860 views
- 11 citations
Original Research
Published on 22 Aug 2024
Theoretical study on the design of allosteric inhibitors of diabetes associated protein PTP1B
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2024.1423029
- 2,678 views
- 2 citations
Original Research
Published on 11 Mar 2024
Targeting hexokinase 2 for oral cancer therapy: structure-based design and validation of lead compounds
in Pharmacology of Anti-Cancer Drugs
Frontiers in Pharmacology
doi 10.3389/fphar.2024.1346270
- 5,978 views
- 11 citations