Format
Items per page
Sort by

Send to:

Choose Destination

Results: 1 to 20 of 110

1.

Solvation free energies of glutamate and its metal complexes: a computer simulation study.

Ketabi S, Haeri HH, Hashemianzadeh SM.

J Mol Model. 2011 Apr;17(4):889-98. doi: 10.1007/s00894-010-0776-7. Epub 2010 Jul 1.

PMID:
20593213
[PubMed - indexed for MEDLINE]
2.
3.

Ion solvation in water from molecular dynamics simulation with the ABEEM/MM force field.

Yang ZZ, Li X.

J Phys Chem A. 2005 Apr 28;109(16):3517-20.

PMID:
16839014
[PubMed - indexed for MEDLINE]
4.

Study of DNA base-Li doped SiC nanotubes in aqueous solutions: a computer simulation study.

Ketabi S, Hashemianzadeh SM, Moghimiwaskasi M.

J Mol Model. 2013 Apr;19(4):1605-15. doi: 10.1007/s00894-012-1721-8. Epub 2013 Jan 3.

PMID:
23283544
[PubMed - indexed for MEDLINE]
5.

Interaction of metal ions with biomolecular ligands: how accurate are calculated free energies associated with metal ion complexation?

Gutten O, Beššeová I, Rulíšek L.

J Phys Chem A. 2011 Oct 20;115(41):11394-402. doi: 10.1021/jp205442p. Epub 2011 Sep 2. Erratum in: J Phys Chem A. 2012 Aug 16;116(32):8407.

PMID:
21888367
[PubMed - indexed for MEDLINE]
6.

DFT modeling on the suitable crown ether architecture for complexation with Cs⁺ and Sr²⁺ metal ions.

Boda A, Ali SM, Shenoi MR, Rao H, Ghosh SK.

J Mol Model. 2011 May;17(5):1091-108. doi: 10.1007/s00894-010-0812-7. Epub 2010 Jul 30.

PMID:
20676707
[PubMed - indexed for MEDLINE]
7.

Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study.

Moradi M, Peyghan AA, Bagheri Z, Kamfiroozi M.

J Mol Model. 2012 Aug;18(8):3535-40. doi: 10.1007/s00894-012-1366-7. Epub 2012 Feb 11.

PMID:
22327958
[PubMed - indexed for MEDLINE]
8.

Structures, stabilization energies, and binding energies of quinoxaline···(H2O)(n), quinoxaline dimer, and quinoxaline···Cu complexes: a theoretical study.

Kabanda MM, Ebenso EE.

J Phys Chem A. 2013 Feb 21;117(7):1583-95. doi: 10.1021/jp309356b. Epub 2013 Feb 6.

PMID:
23343309
[PubMed - indexed for MEDLINE]
9.

Exhaustive mutagenesis in silico: multicoordinate free energy calculations on proteins and peptides.

Pitera JW, Kollman PA.

Proteins. 2000 Nov 15;41(3):385-97.

PMID:
11025549
[PubMed - indexed for MEDLINE]
10.

Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+ and Zn2+) and water coordination on the structure and properties of L-histidine and zwitterionic L-histidine.

Remko M, Fitz D, Rode BM.

Amino Acids. 2010 Nov;39(5):1309-19. doi: 10.1007/s00726-010-0573-8. Epub 2010 Apr 3.

PMID:
20364281
[PubMed - indexed for MEDLINE]
11.

Interaction between group IIb divalent transition-metal cations and 3-mercaptopropionic acid: a computational and topological perspective.

Bagchi S, Mandal D, Ghosh D, Das AK.

J Phys Chem A. 2013 Feb 21;117(7):1601-13. doi: 10.1021/jp309792v. Epub 2013 Feb 5.

PMID:
23330972
[PubMed - indexed for MEDLINE]
12.

Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure and properties of L-arginine and zwitterionic L-arginine.

Remko M, Fitz D, Rode BM.

J Phys Chem A. 2008 Aug 21;112(33):7652-61. doi: 10.1021/jp801418h. Epub 2008 Jul 25.

PMID:
18652440
[PubMed - indexed for MEDLINE]
13.

A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes.

Eilmes A.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Dec;98:27-34. doi: 10.1016/j.saa.2012.08.019. Epub 2012 Aug 19.

PMID:
22982385
[PubMed - indexed for MEDLINE]
15.

Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution. Norepinephrine.

Nagy PI, Alagona G, Ghio C, Takács-Novák K.

J Am Chem Soc. 2003 Mar 5;125(9):2770-85.

PMID:
12603166
[PubMed - indexed for MEDLINE]
17.

An ONIOM investigation on anion recognition of alkali-metal complexes with diurea calix[4]arene receptor.

Chanapiwat P, Ruangpornvisuti V.

J Mol Model. 2012 Jun;18(6):2613-20. doi: 10.1007/s00894-011-1284-0. Epub 2011 Nov 13.

PMID:
22080288
[PubMed - indexed for MEDLINE]
18.

Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction.

Boda A, Ali SM, Rao H, Ghosh SK.

J Mol Model. 2012 Aug;18(8):3507-22. doi: 10.1007/s00894-011-1348-1. Epub 2012 Feb 10.

PMID:
22318713
[PubMed - indexed for MEDLINE]
19.

Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics.

Ikeda T, Boero M, Terakura K.

J Chem Phys. 2007 Aug 21;127(7):074503.

PMID:
17718616
[PubMed - indexed for MEDLINE]
20.

Micro-solvation of the Zn2+ ion-a case study.

De S, Ali SM, Ali A, Gaikar VG.

Phys Chem Chem Phys. 2009 Oct 1;11(37):8285-94. doi: 10.1039/b902422k. Epub 2009 Jul 1.

PMID:
19756285
[PubMed - indexed for MEDLINE]
Format
Items per page
Sort by

Send to:

Choose Destination

Supplemental Content

Write to the Help Desk