The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Integrated Modeling Program, Applied Chemical Theory (IMPACT)
Open accessAbstract
We provide an overview of the IMPACT molecular mechanics program with an emphasis on recent developments and a description of its current functionality. With respect to core molecular mechanics technologies we include a status report for the fixed charge and polarizable force fields that can be used with the program and illustrate how the force fields, when used together with new atom typing and parameter assignment modules, have greatly expanded the coverage of organic compounds and medicinally relevant ligands. As we discuss in this review, explicit solvent simulations have been used to guide our design of implicit solvent models based on the generalized Born framework and a novel nonpolar estimator that have recently been incorporated into the program. With IMPACT it is possible to use several different advanced conformational sampling algorithms based on combining features of molecular dynamics and Monte Carlo simulations. The program includes two specialized molecular mechanics modules: Glide, a high‐throughput docking program, and QSite, a mixed quantum mechanics/molecular mechanics module. These modules employ the IMPACT infrastructure as a starting point for the construction of the protein model and assignment of molecular mechanics parameters, but have then been developed to meet specialized objectives with respect to sampling and the energy function. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1752–1780, 2005
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Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., et al. (2004) · Journal of Medicinal Chemistry · doi:10.1021/jm0306430 · Cited by 10,057
Self-citationImplications of protein flexibility for drug discovery
Teague, S. J. (2003) · Nature Reviews Drug Discovery · doi:10.1038/nrd1129 · Cited by 755
Muñoz, V., & Serrano, L. (1995) · Journal of Molecular Biology · doi:10.1006/jmbi.1994.0023 · Cited by 354
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H3-OPT: Accurate prediction of CDR-H3 loop structures of antibodies with deep learning
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Structural insights into the orthosteric inhibition of P2X receptors by non-ATP-analog antagonists
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Metadata
- Authors
- Banks, J. L., Beard, H. S., Cao, Y., Cho, A. E., Damm, W., Farid, R., Felts, A. K., Halgren, T. A., Mainz, D. T., Maple, J. R., Murphy, R., Philipp, D. M., Repasky, M. P., Zhang, L. Y., Berne, B. J., Friesner, R. A., Gallicchio, E., & Levy, R. M.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2005-10-06
- Volume
- 26
- Issue
- 16
- Pages
- 1752-1780
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2133641393
- Cited by
- 1,483
- References
- 3
- FWCI
- 10.98
- Type
- journal article
- Language
- en
- Open access
- green
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