Ab initio conformational study of the P6 potential surface: Evidence
Ab Initio Conformational Study of the P6. Potential Surface: Evidence for a Low- Lying. One-Electron-Bonded Isomer. Philippe C. Hiberty and François Volatron.
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Here - Department of Chemistry [FSU] - Florida State University
May 12, 2016 ... “Using Simple Ab Initio Methods to Construct Even Simpler .... “A Tale of Two Catalysts: Mechanistic Studies Using Density Functional Theory” .... potential energy surfaces and electronic excited states. ..... Our modelling provided evidence for a second, previously unknown, open conformation for. PON1.
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Ab-Initio Calculations on Vibronic Coupling in the Lower Triplet
Abstract: Ab-initio calculations at the UHF and CASSCF levels have been performed in which the geometry of pyrimidine ... For pyridine, the simplest azaaromatic molecule, such studies .... to the 3Al(rr*) state and has a nonplanar conformation at an energy of ... in such a way that the potential energy surface of the 3Blu state.
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The study of the molecular structures of bulky substituted disilanes has been of ... returned a transoid conformation by both GED and ab initio methods. Both of these systems displayed evidence of steric crowding, with larger than ... conformers (syn, gauche, and antiperiplanar) were located on the potential energy surface,.
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Book of abstracts - International Meeting on Atomic and Molecular
09:00/09:30: Challenges in the calculations of potential energy surfaces, ... 11:30/ 11:50: Ab initio simulation of time-resolved pump-probe spectra using .... P6: The peculiar electronic structure of AtO+ in water, Sergentu Dumitru-Claudiu . ... P10: Study of gas-phase ion molecular reactions at temperatures relevant to the ...
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Spatial extension of excitons in triphenylene based polymers given
Aug 5, 2013 ... corrected TDDFT has the potential to predict the triplet emission energies as well as the .... and T1 potential energy surface, respectively.
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The Structure and Binding Behavior of the Bacterial Cell Surface
Aug 5, 2008 ... Surface layers (S-layers) comprise the outermost cell envelope ... The G. stearothermophilus wild-type strains PV72/p6, NRS 2004/3a and ATCC ... In a recent mutational study of the SbsB S-layer protein amino acids, which are surface ..... (A) P(r) function and (B) the most probable ab initio bead model of ...
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Full Text (PDF) - Proceedings of the National Academy of Sciences
May 8, 2012 ... having the P6 space group, which has a “honeycomb-like” structure ... This approach to crystal design has potential applications to the de ... solubility (13), reducing conformational variability of amino acid ... Alternatively, ab initio ..... ( 2007) Protein crystallization by surface entropy reduction: optimiza-.
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Full Text (PDF)
Jun 7, 2011 ... Given the evidence for intrinsic flexibility in the connecting regions of ESCRT-I, ... regions into the ab initio envelope in a unique conformation is not clear a ... appropriate stretching, bending, and torsion-angle potentials. .... the UEV fills a similar region of space, but different surfaces of ..... for protein studies.
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Preference of Small Molecules for Local Minimum Conformations
Sep 5, 2007 ... minima of their potential energy surfaces (local minimum ... particular, a study of 150 protein-bound ligand crystal structures ..... generated according to the RESP procedure  with ab initio ..... evidence from allosteric enhancers. ... UEV domain in complex with the PTAP motif of the HIV-1 p6 protein. Nat.
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Download PDF - Springer
surface (PES) favour CdS decomposition pathways, respectively. .... imaginary frequency) on the potential energy surfaces. ..... P6/s. P5/s. P7/s. Fig. 4 Energy profile of the decomposition pathway of (C6H5)2P(Se)S–Cd ..... conformational studies. .... Hay PJ, Wadt WRJ (1985) Ab initio effective core potentials for molecular.
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Download PDF - Plos
Apr 26, 2010 ... In this work we describe conformational patterns shared by epitopes presented by a ... An in silico study of cross-reactivity potential was also performed between the wild- ..... portion (p6–7) is out of the MHC cleft (Figure S1A). ...... Bordner AJ, Abagyan R (2006) Ab initio prediction of peptide-MHC binding.
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A flexible brace maintains the assembly of a hexameric replicative
Nov 8, 2011 ... sequential conformational change of subunits around ... this, there is also evidence for random or 'probabilistic' ... length protein (10), hence the current study is limited to .... Electrostatic potential analysis and subunit–subunit ..... SAXS ab initio and rigid body modelling of the E1HD/ATP hexamer (A) SAXS ...
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Download as Adobe PDF - Edinburgh Research Explorer
A conformational and vibrational study of CF3COSCH2CH3. Citation for ... The experimental investigations were supplemented by ab initio ... Using calculated frequencies as a guide, evidence for both Cs and C1 structures is .... sented minima on the potential-energy surface. ..... and the difference between them (p6 –7).
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Multidomain Assembler (MDA) Generates Models of Large - Cell
poorly (including the disordered region p6) and structures .... (D) The same model shown in surface representation and colored by electrostatic potential ... conformational space to model domain interactions, we ... tional data from electron microscopy studies of whole ... dynamics, normal mode analysis, ab initio modeling of.
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Abstract Book - CSIC
Apr 30, 2015 ... 12h15 Conformational studies of biomolecules by rotational spectroscopy: new ... P6- Ab initio characterization of C3H, S.C. Bennedjai and D. Hammoutène. .... P38- New ab initio potential energy and dipole surfaces of C2H2, K. Chubb, S.N. ..... On the experimental side, there is literature evidence for the.
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Comparative Sequence and Structural Analyses of G-Protein - Plos
Sep 16, 2009 ... The funders had no role in study design, data collection and analysis, ... GPCR structures (in inactive conformations) and identified key ... A set of potential template structures was created using five .... extracellular side of membrane surface). ..... ECL2 was built ab initio rather than using bRHO as a template.
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Global rigid body modeling of macromolecular - EMBL Hamburg
May 19, 2005 ... evidence indicates that proteins function in the context of the ... tural genomics is rapidly shifting toward the study of macro- ... more detailed shapes then the ab initio SAS reconstructions, ... form infrared (20), data on surface complementarity and .... Given the limited conformational space, for hetero- and ...
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Predicting HLA Class I Non-Permissive Amino Acid Residues - Plos
Aug 8, 2012 ... Structure-based binding prediction methods have the potential to overcome the .... studies . Ab Initio Modeling Peptides and Docking to HLA.
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PDF (1175K) - Annual Reviews
potential energy surfaces beyond that of the simplest three-atomic neutral ... systems where AB is bound; scattering experiments are best with alkali ... V*(x) = a exp [a(1 - x)] + b exp (- p6(X-6 + tlx-S)]- b ... Their evidence for the existence of such a reduced potential function ...... bourhood of the equilibrium conformation.
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