The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Molecular dynamics simulations and drug discovery
Open accessAbstract
This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding sites, the enhancement of traditional virtual-screening methodologies, and the direct prediction of small-molecule binding energies. The limitations of current simulation methodologies, including the high computational costs and approximations of molecular forces required, are also discussed. With constant improvements in both computer power and algorithm design, the future of computer-aided drug design is promising; molecular dynamics simulations are likely to play an increasingly important role.
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Citations
Cites
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Cited by
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A Review on Applications of Computational Methods in Drug Screening and Design
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Self-citationNexus between in silico and in vivo models to enhance clinical translation of nanomedicine
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eEF2K Inhibitor Design: The Progression of Exemplary Structure-Based Drug Design
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Coarse-Graining the Recognition of a Glycolipid by the C-Type Lectin Mincle Receptor
Noriega, M., Corey, R. A., Haanappel, E., Demange, P., Czaplicki, G., Atkinson, R. A., & Chavent, M. (2024) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.4c03242 · Cited by 2
Quantum algorithm for metabolic network analysis
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Metadata
- Authors
- Durrant, J. D., & McCammon, J. A.
- Venue
- BMC Biology
- Published
- 2011-10-28
- Volume
- 9
- Issue
- 1
- Pages
- 71-71
- ISSN
- 1741-7007 (ISSN-L)
- OpenAlex
- W2118571345
- Cited by
- 1,403
- References
- 7
- FWCI
- 40.07
- Type
- journal article
- Language
- en
- Open access
- gold
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