Molekel statistics

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Molekel specifications


Unique identifier OMICS_05053
Name Molekel
Software type Package/Module
Interface Command line interface
Restrictions to use None
Input format pdb, xyz, cube, Gaussian, GAMESS output files, alc, bgf, box, bs, c3d1, c3d2, caccrt, cache, cacint, car, ccc, cht, cmlr, com, copy, crk2d, crk3d, csr, cssr, ct, cube, dmol, ent, feat, fh, fix, fpt, fract, fs, g03, g98, gam, gamin, gamout, gau, gpr, gr96, hin, inp, ns, jin, jout, mdl, mmd, mmod, mol, mol2, mopcrt, mopout, mpd, mpqc, mpqcin, msms, nw, now, pc, pcm, pdb, pov, pqs, prep, qcin, qcout, res, rxn, sd, sdf, smi, t41, test, tmol, txyz, unixyz, vmol, xed, xyz, yob, zin, zmatrix
Operating system Unix/Linux, Mac OS, Windows
Programming languages C, C++, Shell (Bash)
Computer skills Advanced
Version 5.4.0
Stability Stable
Source code URL
Maintained Yes



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Additional information

Molekel in publications

PMCID: 5706048
PMID: 29135916
DOI: 10.3390/md15110359

[…] a 21 kj/mol energy window []. boltzmann distributions were estimated from the b3lyp, b97d and cam-b3lyp energies. in the case of the b3lyp/6-31g(d) in vacuo level, zpve corrections were applied. the molekel software package (new york, ny, usa) was used for visualization of the results []., cytotoxicity against the l5178y murine lymphoma cell line was tested using the mtt […]

PMCID: 5695018
PMID: 29234552
DOI: 10.1155/2017/7921867

[…] reported []. the enthalpy of the proton for the reaction m + h+ → mh+ was considered as 1.48 kcal·mol−1 at 298 k []. molecular electrostatic potential maps (mep) were also plotted employing molekel software []., previous reports have demonstrated the importance of structure-fragmentation relationships for the rationalization of the gas-phase fragmentation pathways of compounds […]

PMCID: 5034266
PMID: 27658619
DOI: 10.1038/srep33908

[…] were generated as the sum of gaussians with 2400 and 3000 cm−1 half-height width (corresponding to ca. 16 and 20 nm at 260 nm, respectively), using dipole-velocity computed rotational strengths. the molekel software package was used for visualization of the results., how to cite this article: zhou, z.-f. et al. novel and neuroprotective tetranortriterpenoids from chinese mangrove xylocarpus […]

PMCID: 5082447
PMID: 27829905
DOI: 10.3762/bjoc.12.188

[…] energies in the gas-phase calculations and from the b97d/tzvp energies in the pcm model ones. torsional energy scans and ts calculations were carried out at the b3lyp/6-31g(d) level in vacuo. the molekel [] software package was used for visualization of the results., cytotoxicity assay: the cytotoxic activities against a549, hct116, and hepg2 cell lines were determined by the mtt […]

PMCID: 4633964
PMID: 26456760
DOI: 10.1038/ncomms9654

[…] in terms of n-centre two-electron (nc–2e) bonds, recovering the familiar lone pairs (1c–2e) and localized 2c–2e bonds or delocalized nc–2e bonds (3≤n≤total number of atoms in the system). the molekel program is used for molecular structure and adndp bond visualizations., how to cite this article: popov, i. a. et al. cobalt-centred boron molecular drums with the highest […]

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