| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | sulfur |
|---|---|
| CAS | sulfur |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 19548727 | Cabaleiro-Lago EM, Carrazana-Garcia JA, Rodriguez-Otero J: Study of the interaction between water and with polycyclic aromatic hydrocarbons. J Chem Phys. 2009 Jun 21;130(23):234307. The DFT-D calculations give values of -16.2 and -9.3 kJ/mol for complexes in modes A and B, less negative than those predicted by the SCS-MP2 method, probably indicating problems with sulfur dispersion parameters. The spin component scaled MP2 (SCS-MP2) method and a density functional theory method empirically corrected for dispersion (DFT-D) reproduce fairly well the results of high level calculations and therefore were employed for studying the larger systems, though DFT-D seems to underestimate the interaction in clusters. |
3(0,0,0,3) | Details |
| 20066349 | Steudel R, Steudel Y: Derivatives of related to the metabolism of sulfur bacteria by the multi-enzyme complex "Sox"-studied by B3LYP-PCM and G3X (MP2) calculations. Phys Chem Chem Phys. 2010 Jan 21;12(3):630-44. Epub 2009 Nov 18. |
81(1,1,1,1) | Details |
| 20094669 | Gamez JA, Serrano-Andres L, Yanez M: Electron capture activation of the disulfide bond. Phys Chem Chem Phys. 2010 Feb 7;12(5):1042-50. Epub 2009 Nov 27. The effects of electron capture on the structure of XSSX' disulfide derivatives in which the substituents attached to the sulfur atoms have different electronegativites have been investigated at different levels of theory, namely DFT, MP2, QCISD and CASSCF/CASPT2. |
31(0,1,1,1) | Details |
| 19685866 | Steudel R, Steudel Y: Microsolvation of thiosulfuric acid and its tautomeric anions [HSSO (3)](-) and [SSO (2)(OH)](-) studied by B3LYP-PCM and G3X (MP2) calculations. J Phys Chem A. 2009 Sep 10;113(36):9920-33. The acid decomposition of involves sulfur transfer reactions, but the formerly accepted reaction between two monoanions producing and [HSSSO (3)](-) ions is endothermic and endergonic both for the naked anions and their trihydrates. |
2(0,0,0,2) | Details |
| 19831375 | Biswal HS, Wategaonkar S: Sulfur, not too far behind O, N, and C: SH..pi bond. . J Phys Chem A. 2009 Nov 19;113(46):12774-82. The binding energies for both the sigma-type and pi-type -bonded M.L complexes (M = and L = H (2) O and H (2) S) were calculated by extrapolating MP2 interaction energies to the complete basis set limit. |
1(0,0,0,1) | Details |
| 19655872 | Krishtal A, Senet P, Van Alsenoy C: Local softness, softness dipole, and polarizabilities of functional groups: application to the side chains of the 20 amino acids. J Chem Phys. 2009 Jul 28;131(4):044312. The values of molecular polarizabilities and softnesses of the 20 amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the softness of the side chain of the 20 amino acids are clustered in groups reflecting their biochemical classification, namely: aliphatic, basic, acidic, sulfur containing, and aromatic amino acids. |
1(0,0,0,1) | Details |
| 19586053 | Ringstrand B, Kaszynski P, Franken A: Synthesis and reactivity of [closo-1-CB9H9-1-N2]: functional group interconversion at the carbon vertex of the {closo-1-CB9} cluster. Inorg Chem. 2009 Aug 3;48(15):7313-29. The dinitrogen derivative [closo-1-CB (9) H (9)-1-N (2)] (1) was prepared from amine [closo-1-CB (9) H (9)-1-NH (3)] (2) and reacted with three types of nucleophiles: activated arenes (phenolate and divalent sulfur compounds (Me (2) S and Me (2) NCHS), and giving products of substitution at C (cage). The radical and also closed-shell electrophilic aromatic substitution mechanisms were probed with the aid of DFT and MP2 computational methods and compared to those of phenylation of |
1(0,0,0,1) | Details |
| 20184310 | Armentrout PB, Armentrout EI, Clark AA, Cooper TE, Stennett EM, Carl DR: An experimental and theoretical study of alkali metal cation interactions with J Phys Chem B. 2010 Mar 25;114(11):3927-37. The combination of this series of experiments and calculations allows the influence of the sulfur functional group of Cys on the overall binding strength to be explored. Ab initio calculations at the MP2 (full)/6-311+G (2d,2p), B3LYP/6-311+G (2d,2p), and B3P86/6-311+G (2d,2p) levels with geometries and zero-point energies calculated at the B3LYP/6-311G (d,p) level for the lighter metals show good agreement with the experimental bond energies. |
1(0,0,0,1) | Details |
| 19788294 | Zhou P, Zou J, Tian F, Shang Z: bonding--how does it work in protein-ligand interactions? . J Chem Inf Model. 2009 Oct;49(10):2344-55. We found that the short contacts involving atoms (generalized bonding) between proteins and fluorinated ligands are very frequent, and these contacts, compared to those routine /halogen bonding, are more similar to sulfur-involved bonding observed in proteins. Furthermore, 14 quantum mechanics (QM) and molecular mechanics (MM) methods were performed to reproduce bonding energies obtained at the rigorous MP2/aug-cc-pVDZ level of theory, and the results showed that most QM and very few MM methods perform well in the reproducibility; the MPWLYP functional and MMFF94 force field are recommended to study moderate and large bonding systems, respectively. |
1(0,0,0,1) | Details |
| 19480432 | Sung DD, Kim TJ, Lee I: Theoretical studies of the nucleophilic substitution of halides and amine at a sulfonyl center. J Phys Chem A. 2009 Jun 25;113(25):7073-9. Gas-phase nucleophilic substitution reactions, F (-) + CH (3) SO (2) F, Cl (-) + CH (3) SO (2) Cl, Cl (-) + CH (3) SO (2) F, and NH (3) + CH (3) SO (2) Cl, have been investigated at the B3LYP/6-311+G** and MP2/6-31+G* levels of theory. This difference is primarily caused by the strong electropositive nature of the sulfur center. |
1(0,0,0,1) | Details |
| 20161267 | Niu S, Nichols JA, Ichiye T: Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues. J Chem Theory Comput. 2009 May 12;5(5):1361-1368. Here, different DFT functionals with effective core potential (ECP) and full core basis sets for [Fe (SCH (3))(4)](2-/1-) and [Fe (SCH (3))(3)](1-/0), which are analogs of the iron-sulfur protein rubredoxin, are investigated in comparison to experiment as well as other more computationally intensive electron correlation methods. B3LYP gives the best balance of accuracy in energy and geometry compared B97gga1 and BHandH and is better for energies than Moller-Plesset perturbation theory series (MP2, MP3, MP4SDQ) and comparable to coupled cluster [CCSD, CCSD (T)] methods. |
1(0,0,0,1) | Details |