Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

Search Results

105 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Results By Year timeline is not available.
Page 1
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
Gresh N, Piquemal JP, Krauss M. Gresh N, et al. J Comput Chem. 2005 Aug;26(11):1113-30. doi: 10.1002/jcc.20244. J Comput Chem. 2005. PMID: 15934064
Along with the reformulation of the first-order contributions, a limited recalibration of the second-order contributions was carried out. As in our original formulation (Gresh, J Comput Chem 1995, 16, 856), the Zn(II) parameters for each energy contribution were calibrated …
Along with the reformulation of the first-order contributions, a limited recalibration of the second-order contributions was carried out. As …
Towards a force field based on density fitting.
Piquemal JP, Cisneros GA, Reinhardt P, Gresh N, Darden TA. Piquemal JP, et al. Among authors: gresh n. J Chem Phys. 2006 Mar 14;124(10):104101. doi: 10.1063/1.2173256. J Chem Phys. 2006. PMID: 16542062 Free PMC article.
105 results