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Journal of Computational Chemistry, ISSN 0192-8651, 06/2019, Volume 40, Issue 15, pp. 1530 - 1537
Outlier flooding method (OFLOOD) is an efficient conformational sampling method developed by the authors. In the present study, to further enhance the... 
Extended OFLOOD | Enhanced Sampling of Proteins | Molecular Dynamics | Trp‐Cage | Protein Folding | PATHWAYS | FREE-ENERGY LANDSCAPE | ALGORITHM | CHEMISTRY, MULTIDISCIPLINARY | RARE EVENTS | Trp-Cage | MOLECULAR-DYNAMICS SIMULATIONS | STRUCTURAL TRANSITIONS | MDGRAPE-3 | EFFICIENT | MARKOV STATE MODELS | Proteins | Molecular dynamics | Floods | Analysis | Methods
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 04/2014, Volume 5, Issue 7, pp. 1217 - 1224
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2018, Volume 39, Issue 19, pp. 1291 - 1299
An enhanced conformational sampling method is proposed: virtual‐system coupled canonical molecular dynamics (VcMD). Although VcMD enhances sampling along a... 
reaction coordinate | canonical sampling | free‐energy landscape | all‐atom model | enhanced sampling | all-atom model | free-energy landscape | ALGORITHM | MULTICANONICAL ENSEMBLE | LOCAL ELEVATION | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION | FORCE-FIELD | MONTE-CARLO SIMULATIONS | PROTEINS | EFFICIENT | POLYPEPTIDE | Peptides | Molecular dynamics | Analysis
Journal Article
International journal of molecular sciences, ISSN 1422-0067, 10/2018, Volume 19, Issue 11, p. 3405
Journal Article
Journal of Molecular Graphics and Modelling, ISSN 1093-3263, 05/2018, Volume 81, pp. 32 - 49
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2017, Volume 38, Issue 11, pp. 790 - 797
The folding processes of mini‐proteins (FSD‐EY/FBPWW28 domain) were computationally investigated by an enhanced conformational sampling method. Through the... 
protein folding | folding pathway | molecular dynamics simulation | enhanced conformational sampling | PATHWAYS | MOLECULAR-DYNAMICS | DIFFUSION-COLLISION MODEL | TRANSITION-STATE | SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | MONTE-CARLO | WW DOMAIN | BETA-SHEET | CONTACT ORDER | FORCE-FIELD | Proteins | Molecular dynamics | Protein folding | Analysis
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2016, Volume 18, Issue 28, pp. 18776 - 18794
The conformation of saccharides in solution is challenging to characterize in the context of a single well-defined three-dimensional structure. Instead, they... 
Linkages | Carbohydrates | Heterogeneity | Computer simulation | Mathematical models | Sampling | Flexibility | Saccharides
Journal Article
Journal Article