The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Computer-Aided Molecular Design
Abstract
Theoretical chemistry, as implemented on fast computers, is beginning to yield accurate predictions of the thermodynamic and kinetic properties of large molecular assemblies. In addition to providing detailed insights into the origins of molecular activity, theoretical calculations can be used to design new molecules with specific properties. This article describes two types of calculations that show special promise as design tools, the thermodynamic cycle-perturbation method and the Brownian reactive dynamics method. These methods can be applied to calculate equilibrium and rate constants that describe many aspects of molecular recognition, stability, and reactivity.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Electrostatic recognition between superoxide and copper, zinc superoxide dismutase
Getzoff, E. D., Tainer, J. A., Weiner, P. K., Kollman, P. A., Richardson, J. S., & Richardson, D. C. (1983) · Nature · doi:10.1038/306287a0 · Cited by 554
Electrostatic interactions in the reaction mechanism of bovine erythrocyte superoxide dismutase
Cudd, A., & Fridovich, I. (1982) · Journal of Biological Chemistry · doi:10.1016/s0021-9258(18)33779-7 · Cited by 211
Cited by
Efficient Drug Lead Discovery and Optimization
Jorgensen, W. L. (2009) · Accounts of Chemical Research · doi:10.1021/ar800236t · Cited by 649
Li, Z., Li, X., Huang, Y.-Y., Wu, Y., Liu, R., Zhou, L., Lin, Y., Wu, D., Zhang, L., Liu, H., et al. (2020) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.2010470117 · Cited by 255
Metadata
- Authors
- McCammon, J. A.
- Venue
- Science
- Published
- 1987-10-23
- Volume
- 238
- Issue
- 4826
- Pages
- 486-491
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W1995484623
- Cited by
- 324
- References
- 2
- FWCI
- 15.89
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Computer-Aided Molecular Design. https://app.cochat.ai/papers/10.1126/science.3310236
- The paper
- McCammon, J. A. (1987). Computer-Aided Molecular Design. Science. https://doi.org/10.1126/science.3310236
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
