The DOI matches its Crossref record; 129 of the 129 references it cites were found in a registry or an index.
Biomolecular Modeling: Goals, Problems, Perspectives
Abstract
Computation based on molecular models is playing an increasingly important role in biology, biological chemistry, and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable quantity, for example, conformational distributions or interactions between parts of systems. Present day biomolecular modeling is limited in its application by four main problems: 1) the force‐field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems are discussed and illustrated by practical examples. Perspectives are also outlined for pushing forward the limitations of biomolecular modeling.
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Exploring the role of receptor flexibility in structure-based drug discovery
Feixas, F., Lindert, S., Sinko, W., & McCammon, J. A. (2014) · Biophysical Chemistry · doi:10.1016/j.bpc.2013.10.007 · Cited by 156
Biomolecular simulation and modelling: status, progress and prospects
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Periole, X. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00344 · Cited by 58
Hierarchical Folding Free Energy Landscape of HP35 Revealed by Most Probable Path Clustering
Jain, A., & Stock, G. (2014) · The Journal of Physical Chemistry B · doi:10.1021/jp410398a · Cited by 48
eRMSF: A Python Package for Ensemble-Based RMSF Analysis of Biomolecular Systems
Arantes, P. R., Ligabue-Braun, R., & Pedebos, C. (2025) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.5c02413 · Cited by 5
Metadata
- Authors
- van Gunsteren, W. F., Bakowies, D., Baron, R., Chandrasekhar, I., Christen, M., Daura, X., Gee, P., Geerke, D. P., Glättli, A., Hünenberger, P. H., Kastenholz, M. A., Oostenbrink, C., Schenk, M., Trzesniak, D., van der Vegt, N. F. A., & Yu, H. B.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2006-06-08
- Volume
- 45
- Issue
- 25
- Pages
- 4064-4092
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2112959255
- Cited by
- 561
- References
- 129
- FWCI
- 12.52
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- van Gunsteren, W. F., Bakowies, D., Baron, R., Chandrasekhar, I., Christen, M., Daura, X., Gee, P., Geerke, D. P., Glättli, A., Hünenberger, P. H., Kastenholz, M. A., Oostenbrink, C., Schenk, M., Trzesniak, D., van der Vegt, N. F. A., & Yu, H. B. (2006). Biomolecular Modeling: Goals, Problems, Perspectives. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.200502655
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
