Guidelines for the analysis of free energy calculations
Article Properties
-
LanguageEnglish
-
DOI (url)
-
Publication Date2015/03/26
-
Indian UGC (journal)
-
Refrences44
-
Citations325
-
Pavel V. Klimovich
-
Michael R. Shirts
-
David L. Mobley
Journal Categories
Science
Biology (General)
Science
Chemistry
Science
Chemistry
Analytical chemistry
Science
Mathematics
Instruments and machines
Electronic computers
Computer science
Science
Physics
You May Also Like
- Extended-Connectivity Fingerprints
- LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery
- g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
- Automatic atom type and bond type perception in molecular mechanical calculations
- Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm
Refrences
| Title | Journal | Journal Categories | Citations | Publication Date |
|---|---|---|---|---|
Frontiers in free‐energy calculations of biological systems | WIREs Computational Molecular Science |
| 107 | 2014 |
| Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics | Nature |
| 570 | 2013 |
Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein‐ligand binding free energies | Journal of Computational Chemistry |
| 54 | 2013 |
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit | Bioinformatics |
| 5,392 | 2013 |
Linear‐scaling soft‐core scheme for alchemical free energy calculations | Journal of Computational Chemistry |
| 34 | 2012 |
Refrences Analysis
The category
Science: Chemistry: Physical and theoretical chemistry 40
is the most frequently represented among the references in this article. It primarily includes studies from The Journal of Chemical Physics and Journal of Chemical Theory and Computation. The chart below illustrates the number of referenced publications per year.
Refrences used by this article by year
Citations
| Title | Journal | Journal Categories | Citations | Publication Date |
|---|---|---|---|---|
Unveiling Liquid‐Phase Exfoliation of Graphite and Boron Nitride Using Fluorescent Dyes Through Combined Experiments and Simulations | Small |
| 2024 | |
| In silico design of high-affinity antigenic peptides for HLA-B44 | International Journal of Biological Macromolecules |
| 2024 | |
| Specific protonation of acidic residues confers K+ selectivity to the gastric proton pump | Journal of Biological Chemistry |
| 2024 | |
| Molecular and electrostatic origins of mixed salt partitioning phenomena in uncharged poly(ethylene oxide)-based membranes | Journal of Membrane Science |
| 2024 | |
| Guidelines for Free-Energy Calculations Involving Charge Changes | Journal of Chemical Theory and Computation |
| 2024 |
Citations Analysis
The category
Science: Chemistry 244
is the most commonly referenced area in studies that cite this article. The first research to cite this article was titled Parameters for Martini sterols and hopanoids based on a virtual-site description and was published in 2015. The most recent citation comes from a 2024 study titled On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces. This article reached its peak citation in 2020, with 62 citations. It has been cited in 109 different journals, 18% of which are open access. Among related journals, the Journal of Chemical Theory and Computation cited this research the most, with 43 citations. The chart below illustrates the annual citation trends for this article.