EDITORIAL
Published on 17 Jan 2023
Editorial: Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning
doi 10.3389/fmolb.2023.1139471
- 1,499 views
- 1 citation
- Frontiers in Molecular Biosciences
- Molecular Recognition
- Research Topics
- Mechanisms, Thermodynamics and Kinetics of Ligand Binding Revealed from Molecular Simulations and Machine Learning
Mechanisms, Thermodynamics and Kinetics of Ligand Binding Revealed from Molecular Simulations and Machine Learning
10k
Total downloads
55k
Total views and downloads
Submit your idea
You will be redirected to our submission process.
Articles
ORIGINAL RESEARCH
Published on 12 Jan 2023
Big Data analytics for improved prediction of ligand binding and conformational selection
doi 10.3389/fmolb.2022.953984
- 1,893 views
ORIGINAL RESEARCH
Published on 11 Jul 2022
PASSer2.0: Accurate Prediction of Protein Allosteric Sites Through Automated Machine Learning
doi 10.3389/fmolb.2022.879251
- 6,812 views
- 34 citations
ORIGINAL RESEARCH
Published on 08 Jul 2022
A Curvilinear-Path Umbrella Sampling Approach to Characterizing the Interactions Between Rapamycin and Three FKBP12 Variants
doi 10.3389/fmolb.2022.879000
- 2,805 views
- 4 citations
ORIGINAL RESEARCH
Published on 07 Jul 2022
The Role of Conformational Dynamics and Allostery in the Control of Distinct Efficacies of Agonists to the Glucocorticoid Receptor
doi 10.3389/fmolb.2022.933676
- 2,793 views
- 8 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
doi 10.3389/fmolb.2022.922361
- 2,790 views
- 2 citations
ORIGINAL RESEARCH
Published on 29 Jun 2022
Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery
doi 10.3389/fmolb.2022.879212
- 3,893 views
- 3 citations
ORIGINAL RESEARCH
Published on 28 Jun 2022
Molecular Modeling of ABHD5 Structure and Ligand Recognition
doi 10.3389/fmolb.2022.935375
- 2,923 views
- 5 citations
ORIGINAL RESEARCH
Published on 15 Jun 2022
Statistical Analysis of Protein-Ligand Interaction Patterns in Nuclear Receptor RORγ
doi 10.3389/fmolb.2022.904445
- 2,797 views
- 2 citations
ORIGINAL RESEARCH
Published on 08 Jun 2022
Investigating Intrinsically Disordered Proteins With Brownian Dynamics
doi 10.3389/fmolb.2022.898838
- 1,631 views
- 3 citations
REVIEW
Published on 08 Jun 2022
Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
doi 10.3389/fmolb.2022.899805
- 6,571 views
- 40 citations
ORIGINAL RESEARCH
Published on 30 May 2022
Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations
doi 10.3389/fmolb.2022.922839
- 1,974 views
- 6 citations
Published in
Frontiers in Molecular Biosciences
- Molecular Recognition
Impact
- 55kTopic views
- 42kArticle views
- 10kArticle downloads