Summary of information
PROJECT
Calixarenes

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Upload 28-01-2011 15:44 (Day-Month-Year, Paris time)
Update 27-09-2011 13:25 (Day-Month-Year, Paris time)



Information about the Author (who submitted the project in R.E.DD.B.)

Firstname Enguerran

Lastname Vanquelef

Institute UFR de pharmacie, UPJV

City Amiens

Country FRANCE


General information about the Project

Molecule keywords

calixarene hydrophobic cage aromatic oligomer macrocycle organic ligands


Abstract

Introduction
Calixarenes are macrocycles, which feature a hydrophobic cavity. They are widely used for their ability to complex small molecules with potential biological applications. An extensive variety of structurally related molecules derived from calixarenes has been synthesized. This includes calix[n]arenes with functionalized ligands.[1] Since topological fragments required for building calix[n]arenes with functionalized ligands are not available in the Cornell et al. force field [2] (and in its successive modifications as the additive Amber99SB force field) we developed a new Force Field Topology DataBase (FFTopDB) compatible with a selection of organic functions. The calix[n]arenes studied in this work include oligomers of 2,4-dimethylaniline, 2,4-dimethylphenol, 2,4-dimethylthiophenol (with the corresponding anions), substituted or not at the C4 position by different alkyl groups (methyl, propyl, isopropyl, butyl, tertiobutyl, 1,1,2,2-tetramethylpropyl and allyl) and via the heteroatom at the C1 position by various functionalized aliphatic ligands (with alcohol, ketone, ether, amine, amide, thiol, thioether, ester, and carboxylic acid organic functions). A calix[n]arene aromatic unit is connected via the C7 carbon to the C6 aromatic carbon belonging to the next (n + 1) aromatic unit. 110 molecules were involved in charge derivation and the list of molecules consists of 12 molecules composing the calix[n]arene aromatic rings, three NH-methyl-, O-methyl- and S-methyl-based families of 26 ligands connected to the heteroatom at the C1 position and 8 alkyl derivatives connected at the C4 position (see Scheme a).

Computational details
Theory levels involved in quantum chemistry calculations were selected to be in agreement with these used in RESP charge derivation for the Amber99SB force field. The different building blocks used here were optimized using the HF/6-31G** theory level and the Firefly program (version 7.1.G).[3] The lowest energy minimum for each aromatic building block was included in charge derivation. For the different alkyl molecules and functionalized ligands, one or two energy minima were selected after conformational search. A lowest minimum was considered only if no canonical intra-molecular hydrogen bond [donor (D)-acceptor (A) distance lower than 3.20 Å and the D-H...A angle between 120-180°] was observed in a structure. Molecular electrostatic potential (MEP) computation involved the Connolly surface algorithm and the HF/6-31G* theory level implemented in the Firefly program. For each aromatic moiety four molecular orientations and for each alkyl molecule and ligand, two molecular orientations based on the rigid-body reorientation algorithm implemented in R.E.D. program were involved in MEP computation assuring the reproducibility of charge values.[4] The molecular fragments required for MD simulations were constructed by setting intra-molecular charge constraints within the aromatic moieties and inter-molecular charge constraints between the aromatic moieties and the alkyl groups or ligands during the charge fitting step (see Scheme a). RESP charge fitting was carried out using a standalone version of the RESP program and following a two-stage fitting procedure with a hyperbolic restraint function, using a weighting factor of 0.0005 and 0.001 for the two stages, respectively.[5] A Relative Root Mean Square (RRMS) value of 0.067 between the MEP calculated by quantum chemistry and that generated using the derived charge values was obtained for the last charge fitting step. A RRMS values of 0.068 was also obtained in the absence of intra- and inter-molecular charge constraints. The relative small RRMS values as well as the small difference of RRMS between the charge fitting steps carried out without and with intra- and inter-molecular charge constraints demonstrate the accuracy of the fitting step performed on 310 structures and the weak effect of the constraints used.


Scheme 1
Charge derivation involving multiple orientations, multiple conformations and multiple molecules (i. e. 310 structures) and force field library building for calix[n]arene-based systems automatically have been carried out using the R.E.D. IV program (version June 2010) available in R.E.D. Server. a) Description of the different molecules involved in RESP charge derivation and FFTopDB building; green boxes: intra-molecular charge constraints used during the charge fitting step allowing the construction of the calix[n]arene aromatic counter parts; blue boxes: inter-molecular charge constraints between the C4 position of each aromatic ring and selected groups belonging to alkyl molecules; red boxes: inter-molecular charge constraints between the heteroatom group (-NH2, -OH or -SH) at the C1 position of each aromatic ring and the NH-methyl, O-methyl or S-methyl group of each functionalized ligands studied in this work. b-c) building of functionalized calix[n]arenes originating from the CSD database using the FFTopDB generated.

Validation of the FFTopDB
The new FFTopDB has been validated based on 10 nsec molecular dynamics (MD) simulations using structures originating from the Cambridge Structural Database (CSD). The selected structures are referenced as ASIWUU [6a], KEVXUE [6b] and DAKSEN10 [6c] and are presented in scheme b. Averaged heavy atom Root Mean square Deviation (RMSD) values obtained between MD snapshots and CSD structures were computed for each model and was found to be 0.33, 1.08 and 1.89 Å for ASIWUU, KEVXUE and DAKSEN10, respectively. The flexibility of the ligands explains the relative high RMSD values obtained for KEVXUE and DAKSEN10. The RMSD values confirm the validity of the FFTopDB reported here.

Conclusion and new perpectives
Schemes b, c provide examples of calixarenes, which can be studied by MD simulations [calix[4]arenes and calix[n]arenes (with cone, partial cone and alternate conformations)]. A LEaP script is available providing examples for building initial MD structures for substituted calix[n]arenes. Finally, by directly defining new intra-molecular charge constraints set to the averaged 0.1494, 0.1768 and 0.1163 values obtained in this project for the methyl groups of the NH-, O- and S-families of ligands, respectively, a potentially infinite number of new fragments (R-NH, R-O and R-S) can be added to the present list and could constitute add-ons to this present R.E.DD.B. project.

[1] Gutsche, C. David, Calixarenes, Cambridge, Royal Society of Chemistry, 1989.
[2] Cornell et al. J. Am. Chem. Soc. 1995, 117, 5179–5197.
[3] Nemukhin et al. Moscow Univ. Chem. Bull. 2004, 45, 75–102, and here.
[4] Information about the atoms involved in the rigid-body re-orientation algorithm is available in the PDB files of this R.E.DD.B. project (see the "REMARK REORIENT" keyword).
[5] Bayly et al. J. Phys. Chem. 1993, 97, 10269–10280, and here.
[6a] Asfari et al. Org. Biomol. Chem. 2005, 2, 387–396. [6b] Grootenhuis et al. J. Am. Chem. Soc. 1990, 112, 4165–4176. [6c] Arnaud-Neu et al. J. Am. Chem. Soc. 1989, 111, 8681–8691.

Publication YES      

Author(s) E. Vanquelef, S. Simon, G. Marquant, E. Garcia, G. Klimerak, J. C. Delepine, P. Cieplak and F.-Y. Dupradeau

Journal Nucl. Acids Res. (Web server issue)

Year 2011

Volume 39

Page(s) W511-W517


"Whole molecule" or "Molecule fragment" type project MOLECULE FRAGMENT

Interface R.E.D. used ? YES


Charge derivation procedure

Number of Tripos mol2 file(s) provided by the author(s) 113

Contain charge values & information about molecular topology

No Name Download Wikipedia 3D visualization
1 Fragment N01 Link Wiki Logo Jmol Logo
2 Fragment N02 Link Wiki Logo Jmol Logo
3 Fragment N03 Link Wiki Logo Jmol Logo
4 Fragment N04 Link Wiki Logo Jmol Logo
5 Fragment N05 Link Wiki Logo Jmol Logo
6 Fragment N06 Link Wiki Logo Jmol Logo
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8 Fragment N08 Link Wiki Logo Jmol Logo
9 Fragment N09 Link Wiki Logo Jmol Logo
10 Fragment N10 Link Wiki Logo Jmol Logo
11 Fragment N11 Link Wiki Logo Jmol Logo
12 Fragment F11 Link Wiki Logo Jmol Logo
13 Fragment N12 Link Wiki Logo Jmol Logo
14 Fragment F12 Link Wiki Logo Jmol Logo
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24 Fragment N22 Link Wiki Logo Jmol Logo
25 Fragment N23 Link Wiki Logo Jmol Logo
26 Fragment F23 Link Wiki Logo Jmol Logo
27 Fragment N24 Link Wiki Logo Jmol Logo
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30 Fragment N26 Link Wiki Logo Jmol Logo
31 Fragment O01 Link Wiki Logo Jmol Logo
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33 Fragment O03 Link Wiki Logo Jmol Logo
34 Fragment O04 Link Wiki Logo Jmol Logo
35 Fragment O05 Link Wiki Logo Jmol Logo
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39 Fragment O09 Link Wiki Logo Jmol Logo
40 Fragment O10 Link Wiki Logo Jmol Logo
41 Fragment O11 Link Wiki Logo Jmol Logo
42 Fragment G11 Link Wiki Logo Jmol Logo
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56 Fragment G23 Link Wiki Logo Jmol Logo
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59 Fragment O25 Link Wiki Logo Jmol Logo
60 Fragment O26 Link Wiki Logo Jmol Logo
61 Fragment S01 Link Wiki Logo Jmol Logo
62 Fragment S02 Link Wiki Logo Jmol Logo
63 Fragment S03 Link Wiki Logo Jmol Logo
64 Fragment S04 Link Wiki Logo Jmol Logo
65 Fragment S05 Link Wiki Logo Jmol Logo
66 Fragment S06 Link Wiki Logo Jmol Logo
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68 Fragment S08 Link Wiki Logo Jmol Logo
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71 Fragment S11 Link Wiki Logo Jmol Logo
72 Fragment H11 Link Wiki Logo Jmol Logo
73 Fragment S12 Link Wiki Logo Jmol Logo
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76 Fragment S14 Link Wiki Logo Jmol Logo
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84 Fragment S22 Link Wiki Logo Jmol Logo
85 Fragment S23 Link Wiki Logo Jmol Logo
86 Fragment H23 Link Wiki Logo Jmol Logo
87 Fragment S24 Link Wiki Logo Jmol Logo
88 Fragment H24 Link Wiki Logo Jmol Logo
89 Fragment S25 Link Wiki Logo Jmol Logo
90 Fragment S26 Link Wiki Logo Jmol Logo
91 Fragment PH Link Wiki Logo Jmol Logo
92 Fragment PM Link Wiki Logo Jmol Logo
93 Fragment PI Link Wiki Logo Jmol Logo
94 Fragment PN Link Wiki Logo Jmol Logo
95 Fragment P03 Link Wiki Logo Jmol Logo
96 Fragment P04 Link Wiki Logo Jmol Logo
97 Fragment P05 Link Wiki Logo Jmol Logo
98 Fragment P06 Link Wiki Logo Jmol Logo
99 Fragment KN1 Link Wiki Logo Jmol Logo
100 Fragment KN3 Link Wiki Logo Jmol Logo
101 Fragment QN1 Link Wiki Logo Jmol Logo
102 Fragment KO1 Link Wiki Logo Jmol Logo
103 Fragment KO3 Link Wiki Logo Jmol Logo
104 Fragment QO1 Link Wiki Logo Jmol Logo
105 Fragment KS1 Link Wiki Logo Jmol Logo
106 Fragment KS3 Link Wiki Logo Jmol Logo
107 Fragment QS1 Link Wiki Logo Jmol Logo
108 Molecule KNE Link Wiki Logo Jmol Logo
109 Molecule QNE Link Wiki Logo Jmol Logo
110 Molecule KOE Link Wiki Logo Jmol Logo
111 Molecule QOE Link Wiki Logo Jmol Logo
112 Molecule KSE Link Wiki Logo Jmol Logo
113 Molecule QSE Link Wiki Logo Jmol Logo


Number of molecule(s) used in the charge derivation procedure 110

File(s) provided to the PDB format

No Molecule name Conformation No Reorientation procedure Mol. orientation No Download Wikipedia
1 (methylamino)methanol 1 Rigid Body Reorient Algo 2 Link Wiki Logo
2 1-methoxy-N-methylmethanamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
3 1-(2-methylaminomethoxy)-2,2-dimethylpropane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
4 N-methylmethanediamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
5 N,N'-dimethylmethanediamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
6 (methylamino)methanthiol 1 Rigid Body Reorient Algo 2 Link Wiki Logo
7 N-methyl-(methylsulfanyl)methanamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
8 N-methylglycine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
9 methyl N-methylglycinate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
10 ethyl N-methylglycinate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
11 N,N'-dimethylglycinamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
12 N,N'-dimethylglycinamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
13 N-[(methylamino)methyl]acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
14 N-[(methylamino)methyl]acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
15 2-(methylamino)ethanol 2 Rigid Body Reorient Algo 2 Link Wiki Logo
16 2-methoxy-N-methylethanamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
17 2-(2,2-dimethylpropoxy)-N-methylethanamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
18 N-methylethane-1,2-diamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
19 N,N'-dimethylethane-1,2-diamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
20 2-(methylamino)ethanthiol 2 Rigid Body Reorient Algo 2 Link Wiki Logo
21 N-methyl-2-(methylsulfanyl)ethanamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
22 N-methyl-b-alanine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
23 methyl N-methyl-b-alaninate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
24 ethyl 3-(methylamino)propanoate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
25 N,N'-dimethyl-b-alaninamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
26 N,N'-dimethyl-b-alaninamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
27 N-[2-(methylamino)ethyl]acetamide 2 Rigid Body Reorient Algo 2 Link Wiki Logo
28 N-[2-(methylamino)ethyl]acetamide 2 Rigid Body Reorient Algo 2 Link Wiki Logo
29 N,N-dimethylamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
30 1-(methylamino)acetone 1 Rigid Body Reorient Algo 2 Link Wiki Logo
31 methoxymethanol 1 Rigid Body Reorient Algo 2 Link Wiki Logo
32 dimethoxymethane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
33 1-(2-methoxymethoxy)-2,2-dimethylpropane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
34 1-methoxymethanamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
35 1-methoxy-N-methylmethanamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
36 methoxymethanthiol 1 Rigid Body Reorient Algo 2 Link Wiki Logo
37 methoxy(methylsulfanyl)methane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
38 methoxyacetic acid 1 Rigid Body Reorient Algo 2 Link Wiki Logo
39 methyl methoxyacetate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
40 ethyl methoxyacetate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
41 2-methoxy-N-methylacetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
42 2-methoxy-N-methylacetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
43 N-(methoxymethyl)acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
44 N-(methoxymethyl)acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
45 2-methoxyethanol 2 Rigid Body Reorient Algo 2 Link Wiki Logo
46 1,2-dimethoxyethane 2 Rigid Body Reorient Algo 2 Link Wiki Logo
47 1-(2-methoxyethoxy)-2,2-dimethylpropane 2 Rigid Body Reorient Algo 2 Link Wiki Logo
48 2-methoxyethanamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
49 2-methoxy-N-methylethanamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
50 2-methoxyethanthiol 2 Rigid Body Reorient Algo 2 Link Wiki Logo
51 1-methoxy-2-(methylsulfanyl)ethane 2 Rigid Body Reorient Algo 2 Link Wiki Logo
52 3-methoxypropanoic acid 2 Rigid Body Reorient Algo 2 Link Wiki Logo
53 methyl 3-methoxypropionate 2 Rigid Body Reorient Algo 2 Link Wiki Logo
54 ethyl 1-methoxypropanoate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
55 3-methoxy-N-methylpropanamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
56 3-methoxy-N-methylpropanamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
57 N-(2-methoxyethyl)acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
58 N-(2-methoxyethyl)acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
59 methoxymethane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
60 1-methoxyacetone 1 Rigid Body Reorient Algo 2 Link Wiki Logo
61 (methylsulfanyl)methanol 1 Rigid Body Reorient Algo 2 Link Wiki Logo
62 methoxy(methylsulfanyl)methane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
63 1-[2-(methylsulfanyl)methoxy]-2,2-dimethylpropane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
64 1-(methylsulfanyl)methanamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
65 1-(methylsulfanyl)-N-methylmethanamine 1 Rigid Body Reorient Algo 2 Link Wiki Logo
66 (methylsulfanyl)methanthiol 1 Rigid Body Reorient Algo 2 Link Wiki Logo
67 bis(methylsulfanyl)methane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
68 (methylsulfanyl)acetic acid 1 Rigid Body Reorient Algo 2 Link Wiki Logo
69 methyl (methylsulfanyl)acetate 1 Rigid Body Reorient Algo 2 Link Wiki Logo
70 ethyl (methylsulfanyl)acetate 2 Rigid Body Reorient Algo 2 Link Wiki Logo
71 2-(methylsulfanyl)-N-methylacetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
72 2-(methylsulfanyl)-N-methylacetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
73 N-[(methylsulfanyl)methyl]acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
74 N-[(methylsulfanyl)methyl]acetamide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
75 2-(methylsulfanyl)ethanol 2 Rigid Body Reorient Algo 2 Link Wiki Logo
76 1-methoxy-2-(methylsulfanyl)ethane 2 Rigid Body Reorient Algo 2 Link Wiki Logo
77 1-[2-(methylsulfanyl)ethoxy]-2,2-dimethylpropane 2 Rigid Body Reorient Algo 2 Link Wiki Logo
78 2-(methylsulfanyl)ethanamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
79 2-(methylsulfanyl)-N-methylethanamine 2 Rigid Body Reorient Algo 2 Link Wiki Logo
80 2-(methylsulfanyl)ethanthiol 2 Rigid Body Reorient Algo 2 Link Wiki Logo
81 1,2-bis(methylsulfanyl)ethane 2 Rigid Body Reorient Algo 2 Link Wiki Logo
82 3-(methylsulfanyl)propanoic acid 2 Rigid Body Reorient Algo 2 Link Wiki Logo
83 methyl 3-(methylsulfanyl)propanoate 2 Rigid Body Reorient Algo 2 Link Wiki Logo
84 ethyl 1-(methylsulfanyl)propanoate 2 Rigid Body Reorient Algo 2 Link Wiki Logo
85 3-(methylfsulfanyl)-N-methylpropanamide 2 Rigid Body Reorient Algo 2 Link Wiki Logo
86 3-(methylfsulfanyl)-N-methylpropanamide 2 Rigid Body Reorient Algo 2 Link Wiki Logo
87 N-[2-(methylsulfanyl)ethyl]acetamide 2 Rigid Body Reorient Algo 2 Link Wiki Logo
88 N-[2-(methylsulfanyl)ethyl]acetamide 2 Rigid Body Reorient Algo 2 Link Wiki Logo
89 dimethyl sulfide 1 Rigid Body Reorient Algo 2 Link Wiki Logo
90 1-(methylsulfanyl)acetone 1 Rigid Body Reorient Algo 2 Link Wiki Logo
91 ethane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
92 ethane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
93 propane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
94 propane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
95 2-methylpropane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
96 butane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
97 2,3,3-trimethylbutane 1 Rigid Body Reorient Algo 2 Link Wiki Logo
98 but-1-ene 1 Rigid Body Reorient Algo 2 Link Wiki Logo
99 2-ethyl-4,6-dimethylaniline 1 Rigid Body Reorient Algo 4 Link Wiki Logo
100 2-ethyl-4-methyl-6-propylanilinate 1 Rigid Body Reorient Algo 4 Link Wiki Logo
101 2-ethyl-4,6-dimethylphenol 1 Rigid Body Reorient Algo 4 Link Wiki Logo
102 2-ethyl-4-methyl-6-propylphenolate 1 Rigid Body Reorient Algo 4 Link Wiki Logo
103 2-ethyl-4,6-dimethylbenzenethiol 1 Rigid Body Reorient Algo 4 Link Wiki Logo
104 2-ethyl-4-methyl-6-propylthiophenolate 1 Rigid Body Reorient Algo 4 Link Wiki Logo
105 2-ethyl-4,6-dimethylaniline 1 Rigid Body Reorient Algo 4 Link Wiki Logo
106 2-ethyl-4-methyl-6-propylanilinate 1 Rigid Body Reorient Algo 4 Link Wiki Logo
107 2-ethyl-4,6-dimethylphenol 1 Rigid Body Reorient Algo 4 Link Wiki Logo
108 2-ethyl-4-methyl-6-propylphenolate 1 Rigid Body Reorient Algo 4 Link Wiki Logo
109 2-ethyl-4,6-dimethylbenzenethiol 1 Rigid Body Reorient Algo 4 Link Wiki Logo
110 2-ethyl-4-methyl-6-propylthiophenolate 1 Rigid Body Reorient Algo 4 Link Wiki Logo



Information regarding Quantum Calculations

Geometry optimization

Program 1 Firefly

Theory level 1 HF

More information 1 OPTTOL=1.0E-06

Basis set 1 6-31G**

Molecular electrostatic potential computation

Program 2 Firefly

Theory level 2 HF

More information 2 -

Basis set 2 6-31G*

Algorithm CONNOLLY SURFACE


Information about the charge fit

Program RESP

Number of stage(s) 2

input of stage 1 Link

input of stage 2 Link



Files the author of the project wishes to provide...

A script to convert Tripos mol2 file(s) into LEaP OFF library(ies) (for AMBER)...Link
A script to convert Tripos mol2 file(s) into RTF or PSF library(ies) (for CHARMM)...Link
A file to provide new force field parameters compatible with the Tripos mol2 file(s)...Link
A file (choice made by the author) to provide more information about the project...Link
A file (choice made by the author) to provide more information about the project...Link

Download the whole project... Link



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