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| Description
| - Experimental and theoretical procedures for spectroscopy will be developed that will help to better understand molecular behavior in specific areas of organic chemistry and molecular biology. The computational tools will be based on combined ab initio and molecular dynamics. Application involve problems including relations between flexibility and reactivity of novel saccharide derivatives, resolving structure of nanoassemblies of peptides and porphyrins with a pharmaceutical potential, prion-derived peptides and complexes of nucleic acids and anti-cancer drugs. The project takes advantage of combining multiple techniques and expertise of scientists from different laboratories at the Institute of Chemical Technology, Charles University and the Institute of Organic Chemistry and Biochemistry. Also collaboration with the First Faculty of Medicine in Prague and laboratories abroad is part of the proposal. Eleven students will participate. (en)
- Budou vyvinuty experimentální a teoretické postupy pro molekulární modelování a interpretaci spekter, které umožní lépe porozumět chování molekul ve vybraných oblastech organické chemie a molekulární biologie. Výpočetní metody budou založeny na kombinaci klasických a kvantových metod. Aplikace zahrnují určení vztahu mezi flexibilitou a reaktivitou nových cukerných derivátů, strukturní studie nanomolekulárních komplexů peptidů a porfyrinů s potenciálním využitím v lékařství, peptidů prionového typu a komplexy nukleových kyselin s anti-rakovinnými léčivy. Projekt využívá výhody mnoha technik a kombinuje zkušenosti pracovníku Vysoké školy chemicko-technologické, Karlovy Univerzity a Ústavu organické chemie a biochemie. Předpokládá se i spolupráce s První lékařskou fakultou v Praze a zahraničními laboratořemi. Do projektu bude zapojeno 11 studentů.
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| Title
| - Spectroscopic and theoretical methods for non-covalent molecular interactions (en)
- Spektroskopické a teoretické metody pro studium nekovaletních molekulových interakcí
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| skos:notation
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| http://linked.open...avai/cep/aktivita
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| http://linked.open...kovaStatniPodpora
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| http://linked.open...ep/celkoveNaklady
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| http://linked.open...datumDodatniDoRIV
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| http://linked.open...i/cep/druhSouteze
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| http://linked.open...ep/duvernostUdaju
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| http://linked.open.../cep/fazeProjektu
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| http://linked.open...ai/cep/hlavniObor
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| http://linked.open...hodnoceniProjektu
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| http://linked.open...vai/cep/kategorie
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| http://linked.open.../cep/klicovaSlova
| - molecular modeling; vibrational spectra; nuclear magnetic resonance; optical activity; ab initio; quantum mechanics; molecular dynamics; porphyrins, saccharides; nucleic acids (en)
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| http://linked.open...ep/partnetrHlavni
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| http://linked.open...inujicichPrijemcu
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| http://linked.open...cep/pocetPrijemcu
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| http://linked.open...ocetSpoluPrijemcu
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| http://linked.open.../pocetVysledkuRIV
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| http://linked.open...enychVysledkuVRIV
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| http://linked.open...lneniVMinulemRoce
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| http://linked.open.../prideleniPodpory
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| http://linked.open...iciPoslednihoRoku
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| http://linked.open...atUdajeProjZameru
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| http://linked.open.../vavai/cep/soutez
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| http://linked.open...usZobrazovaneFaze
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| http://linked.open...ai/cep/typPojektu
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| http://linked.open...ep/ukonceniReseni
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| http://linked.open.../cep/vedlejsiObor
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| http://linked.open...ep/zahajeniReseni
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| http://linked.open...jektu+dodavatelem
| - The project brought 45 high-impact publications, computer programs, and 4 PhD theses. The main results comprise new chiral methods, experimental and theoretical procedures, useful in structural studies. Very helpful was the collaboration of the partners. (en)
- Projekt přinesl 45 impaktovaných publikací, počítačové programy, a 4 PhD. práce. Hlavním výsledkem jsou nové chirální metody, experimentální a teoretické postupy, použitelné v strukturních studiích. V projektu se osvědčila účast více pracovišť. (cs)
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| http://linked.open...tniCyklusProjektu
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| http://linked.open.../cep/klicoveSlovo
| - molecular modeling
- ab initio
- molecular dynamics
- nuclear magnetic resonance
- optical activity
- porphyrins
- quantum mechanics
- saccharides
- vibrational spectra
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| is http://linked.open...vavai/riv/projekt
of | - Chiral memory and self-replication study of porphyrin and bilirubin aggregates formed on polypeptide matrices
- Bilirubin and biliverdin: structural studies by electronic and vibrational circular dichroism
- Stereoselective bile pigment binding to polypeptides
- Vibrational and electronic circular dichroism study of bile pigments: Complexes of bilirubin and biliverdin with metals
- Association of biotin with silver (I) in solution: a circular dichroism study
- Enantioselective interaction of carbamoylated quinine and (S)-3,5-dinitrobenzoyl alanine: theoretical and experimental circular dichroism study
- Conformational properties of the Pro-Gly motif in the D-Ala-L-Pro-Gly-D-Ala model peptide explored by a statistical analysis of the NMR, Raman, and Raman optical activity spectra
- Ab initio modeling of the electronic circular dichroism induced in porphyrin chromophores
- Dependence ofthe L-alanyl-L-alanine conformation on molecular charge determined from ab initio computations and NMR spectra
- Molecular dynamics simulation of chiral chromatography
- Comparison of quantitative conformer analyses by nuclear magnetic resonance and raman optical activity spectra for model dipeptides
- Stereochemical preference of nucleophillic cleavage in methyl erythrofuranosides explained by density functional theory computations
- The accuracy of local MP2 methods for conformational energies
- Quasiplanarity of the peptide bond
- Circular Dichroism Enhancement in Large DNA Aggregates Simulated by a generalized oscillator model
- Vibrational circulardichroism and IR spectral analysis as a test of theoretical conformational modeling for a cyclic hexapeptide
- Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion
- Theoretical study of the effective chemical shielding anisotropy (CSA) in peptide backbone, rating the impact of CSAs on the cross-correlated relaxations in L-alanyl-L-alanine
- Molecular dynamics with restrictions derived from optical spectra
- Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging
- Infrared absorption detection of metal ion-deoxyguanosine monophosphate binding: Experimental and theoretical study
- Simulation of vibrational spectra of large molecules by arbitrary time propagation
- Interpretation of Raman and Raman Optical Activity Spectra of a Flexible Sugar Derivative, the Gluconic Acid Anion
- L-Alanyl-L-alanine Conformational Changes Induced by pH As Monitored by the Raman Optical Activity Spectra
- Solvent dependence of the N-methylacetamide structure and force field
- Structure of the Alanine Hydration Shell as Probed by NMR Chemical Shifts and Indirect Spin-Spin Coupling
- Modeling of a Tröger’s tweezer and its complexation properties
- TD-DFT Modeling of the Circular Dichroism for a Tryptophan Zipper Peptide with Coupled Aromatic Residues
- Vibrational Raman Optical Activity of 1-Phenylethanol and 1-Phenylethylamine: Revisiting Old Friends
- Rearrangement of Dewar Benzene Derivatives Studied by DFT
- Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid
- Theoretical Modeling of Magnesium Ion Imprints in the Raman Scattering of Water
- Vibrational and Electronic optical Activity of the Chiral Disulphide Group: Implications for Disulphide Bridge Conformation
- Intramolecular Proton Transfer in Calixphyrin Derivatives
- Side Chain and Flexibility Contributions to the Raman Optical Activity Spectra of a Model Cyclic Hexapeptide
- Transferability of anharmonic force fields in simulations of molecular vibrations
- Formation and structure of the potassium complex of valinomycin in solution studied by Raman optical activity spectroscopy
- Probing the flexibility of internal rotation in silylated phenols with the NMR scalar spin-spin coupling constants
- Monitoring the Backbone Conformation of Valinomycin by Raman Optical Activity
- Study of Stereoselective Interactions of Carbamoylated Quinine and Quinidine with 3,5-Dinitrobenzoyl alpha-Amino Acids Using VCD Spectroscopy in the Region of C-H Stretching Vibrations
- Bile pigment complexes with cyclodextrins: electronic and vibrational circular dichroism study
- Simulations of the Temperature Dependence of Amide I Vibration
- Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution
- Spectroscopic properties of the nonplanar amide group: A computational study
- Force field modeling of amino acid conformational energies
- DNA oligonucleotide-cis-platin Binding: Ab initio interpretation of the vibrational spectra
- Simulations of vibrational spectra from classical trajectories: Calibration with ab initio force fields
- Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions
- Interpretation of synchrotron radiation circular dichroism spectra of anionic, cationic, and zwitterionic dialanine forms
- Matrix formulation of the surface-enhanced Raman optical activity theory
- Carbohydrate-Containing Dendrimers in Biomedical Applications
- Vibrational Circular Dichroism Studies of Biological Macromolecules and their Complexes
- Computational analysis of solvent effects in NMR spectroscopy
- Conformational Behavior of Simple Furanosides Studied by Optical Rotation
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