Design and application of implicit solvent models in biomolecular simulations
•Implicit solvent replaces explicit water by a potential of mean force.•Popular models are SASA, VOL and Generalized Born.•Implicit solvent is used in MD, protein modelling, folding, design, prediction and drug screening.•Large-scale simulations allow for parametrisation via force matching.•Applicat...
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| Format: | Online |
| Language: | English |
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Elsevier Science
2014
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4045398/ |
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pubmed-4045398 |
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oai_dc |
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pubmed-40453982014-06-06 Design and application of implicit solvent models in biomolecular simulations Kleinjung, Jens Fraternali, Franca Article •Implicit solvent replaces explicit water by a potential of mean force.•Popular models are SASA, VOL and Generalized Born.•Implicit solvent is used in MD, protein modelling, folding, design, prediction and drug screening.•Large-scale simulations allow for parametrisation via force matching.•Application to nucleic acids and membranes is challenging. Elsevier Science 2014-04 /pmc/articles/PMC4045398/ /pubmed/24841242 http://dx.doi.org/10.1016/j.sbi.2014.04.003 Text en © 2014 The Authors http://creativecommons.org/licenses/by/3.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/3.0/). |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Kleinjung, Jens Fraternali, Franca |
| spellingShingle |
Kleinjung, Jens Fraternali, Franca Design and application of implicit solvent models in biomolecular simulations |
| author_facet |
Kleinjung, Jens Fraternali, Franca |
| author_sort |
Kleinjung, Jens |
| title |
Design and application of implicit solvent models in biomolecular simulations |
| title_short |
Design and application of implicit solvent models in biomolecular simulations |
| title_full |
Design and application of implicit solvent models in biomolecular simulations |
| title_fullStr |
Design and application of implicit solvent models in biomolecular simulations |
| title_full_unstemmed |
Design and application of implicit solvent models in biomolecular simulations |
| title_sort |
design and application of implicit solvent models in biomolecular simulations |
| description |
•Implicit solvent replaces explicit water by a potential of mean force.•Popular models are SASA, VOL and Generalized Born.•Implicit solvent is used in MD, protein modelling, folding, design, prediction and drug screening.•Large-scale simulations allow for parametrisation via force matching.•Application to nucleic acids and membranes is challenging. |
| publisher |
Elsevier Science |
| publishDate |
2014 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4045398/ |
| _version_ |
1612096872595324928 |