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Development of physics-based energy functions that predict medium-resolution structures for proteins of the alpha,beta and alpha/beta structural classes
JOURNAL OF PHYSICAL CHEMISTRY B
Synthesis, activity on NK-(3) tachykinin receptor and conformational solution studies of scyliorhinin II analogs modified at position 16
JOURNAL OF PEPTIDE RESEARCH
Recent improvements in prediction of protein structure by global optimization of a potential energy function
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
JOURNAL OF CHEMICAL PHYSICS
Determination of conformational equilibrium of peptides in solution by NMRspectroscopy and theoretical conformational analysis: Application to the calibration of mean-field solvation models
BIOPOLYMERS
Influence of solvent and configuration of residues at positions 2 and 3 ondistance and mobility of pharmacophore groups at positions 1 and 4 in cyclic enkephalin analogues
BIOPOLYMERS
Influence of solvents and leucine configuration at position 5 on tryptophan fluorescence in cyclic enkephalin analogues
BIOPOLYMERS
Fluorescence decay time distribution analysis of cyclic enkephalin analogues; Influence of solvent and Leu configuration in position on conformation
ACTA BIOCHIMICA POLONICA
Solution conformational study of Scyliorhinin I analogues with conformational constraints by two-dimensional NMR and theoretical conformational analysis
JOURNAL OF PEPTIDE RESEARCH
Molecular simulation study of cooperativity in hydrophobic association
PROTEIN SCIENCE
A comparison of solution conformations of scyliorhinin I and its analogue with N-methyl-L-phenylalanine in position 7
POLISH JOURNAL OF CHEMISTRY
Hierarchical energy-based approach to protein-structure prediction: Blind-test evaluation with CASP3 targets
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Electrochemical and UV-spectrophotometric study of oxygen and superoxide anion radical interaction with anthraquinone derivatives and their radical anions
ELECTROCHIMICA ACTA
Efficient parallel algorithms in global optimization of potential energy functions for peptides, proteins, and crystals
COMPUTER PHYSICS COMMUNICATIONS
CAS MCSCF/CAS MCQDPT2 study of the mechanism of singlet oxygen addition to1,3-butadiene and benzene
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
An efficient deformation-based global optimization method for off-lattice polymer chains: Self-consistent basin-to-deformed-basin mapping (SCBDBM). Application to united-residue polypeptide chains
JOURNAL OF PHYSICAL CHEMISTRY B
Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
THEORETICAL CHEMISTRY ACCOUNTS
Ab initio study of energetics of protonation and hydrogen bonding of pyridine N-oxide and its derivatives
JOURNAL OF PHYSICAL CHEMISTRY A
An efficient deformation-based global optimization method (self-consistentbasin-to-deformed-basin mapping (SCBDBM)). Application to Lennard-Jones atomic clusters
JOURNAL OF PHYSICAL CHEMISTRY A
Surmounting the multiple-minima problem in protein folding
JOURNAL OF GLOBAL OPTIMIZATION
Maximum entropy approach to the determination of solution conformation of flexible polypeptides by global conformational analysis and NMR spectroscopy - Application to DNS1-c-[D-A(2)bu(2), Trp(4),Leu(5)]-enkephalin and DNS1-c-[D-A(2)bu(2), Trp(4), d-Leu(5)]enkephalin
JOURNAL OF BIOMOLECULAR NMR
Calculation of protein conformation by global optimization of a potential energy function
PROTEINS-STRUCTURE FUNCTION AND GENETICS
Cyclic analogues of proline-rich protein fragments. Part II: Conformational studies using NMR spectroscopy and theoretical conformational analysis
POLISH JOURNAL OF CHEMISTRY
Energy-based de novo protein folding by conformational space annealing andan off-lattice united-residue force field: Application to the 10-55 fragment of staphylococcal protein A and to apo calbindin D9K
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Protein structure prediction by global optimization of a potential energy function
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Temperature dependence of the acid-base equilibrium constants of substituted pyridine N-oxides in acetonitrile
JOURNAL OF MOLECULAR STRUCTURE
Protolytic equilibria of dihydroxyanthraquinones in non-aqueous solutions
ANALYTICA CHIMICA ACTA
Acid-base and hydrogen-bonding equilibria in aliphatic amine and carboxylic acid systems in non-aqueous solutions
ANALYTICA CHIMICA ACTA
Fluorescence decay time distribution analysis of cyclic enkephalin analogues. Influence of the solvents and configuration of amino acids in position 2 and 3 on changes in conformation
ACTA BIOCHIMICA POLONICA
DIFFUSION EQUATION AND DISTANCE SCALING METHODS OF GLOBAL OPTIMIZATION - APPLICATIONS TO CRYSTAL-STRUCTURE PREDICTION
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
UNITED-RESIDUE FORCE-FIELD FOR OFF-LATTICE PROTEIN-STRUCTURE SIMULATIONS - III - ORIGIN OF BACKBONE HYDROGEN-BONDING COOPERATIVITY IN UNITED-RESIDUE POTENTIALS
Journal of computational chemistry
CATIONIC HETEROCONJUGATION CONSTANTS IN THE OHN- DEPENDENCE ON DIFFERENCE IN BASICITY( AND NHO+ SYSTEMS IN PROPYLENE CARBONATE )
Journal of solution chemistry
ABSOLUTE STEREOCHEMISTRY OF SOULATTROLIDE AND ITS ANALOGS
Journal of organic chemistry
A POTENTIOMETRIC STUDY OF THE (OHO)(-TYPE CATIONIC HETEROCONJUGATION EQUILIBRIA IN PROPYLENE CARBONATE())
Journal of molecular structure
NEW DEVELOPMENTS OF THE ELECTROSTATICALLY DRIVEN MONTE-CARLO METHOD -TEST ON THE MEMBRANE-BOUND PORTION OF MELITTIN
Biopolymers
THEORETICAL AND ELECTROCHEMICAL STUDY OF THE MECHANISM OF ANTHRAQUINONE-MEDIATED ONE-ELECTRON REDUCTION OF OXYGEN - THE INVOLVEMENT OF ADDUCTS OF DIOXYGEN SPECIES TO ANTHRAQUINONES
Perkin transactions. 2
A UNITED-RESIDUE FORCE-FIELD FOR OFF-LATTICE PROTEIN-STRUCTURE SIMULATIONS .1. FUNCTIONAL FORMS AND PARAMETERS OF LONG-RANGE SIDE-CHAIN INTERACTION POTENTIALS FROM PROTEIN CRYSTAL DATA
Journal of computational chemistry
A UNITED-RESIDUE FORCE-FIELD FOR OFF-LATTICE PROTEIN-STRUCTURE SIMULATIONS .2. PARAMETERIZATION OF SHORT-RANGE INTERACTIONS AND DETERMINATION OF WEIGHTS OF ENERGY TERMS BY Z-SCORE OPTIMIZATION
Journal of computational chemistry
MCSCF STUDY OF SINGLET OXYGEN ADDITION TO ETHENOL - A MODEL OF PHOTOOXIDATION REACTIONS OF UNSATURATED AND AROMATIC-COMPOUNDS BEARING HYDROXY-GROUPS
Journal of computational chemistry
THEORETICAL-STUDY OF THE ROLE OF HYDROGEN-BONDING AND PROTON-TRANSFERIN OXYGEN REDUCTION BY SEMIQUINONES
Journal of molecular structure. Theochem
A NEW APPROACH TO THE RESOLUTION OF THE EXCITATION-EMISSION SPECTRA OF MULTICOMPONENT SYSTEMS
Computers & chemistry
A STUDY OF CATIONIC HETEROCONJUGATION EQUILIBRIA OF SUBSTITUTED PYRIDINE N-OXIDES IN ACETONITRILE
Analytica chimica acta
DESIGN OF A KNOWLEDGE-BASED FORCE-FIELD FOR OFF-LATTICE SIMULATIONS OF PROTEIN-STRUCTURE
Acta Biochimica Polonica
THE PHOTOPHYSICS OF BETA-HOMO-TYROSINE AND ITS SIMPLE DERIVATIVES
Journal of photochemistry and photobiology. A, Chemistry
FLUORESCENCE AND MONTE-CARLO CONFORMATIONAL STUDIES OF THE (1-15) GALANIN AMIDE FRAGMENT
Biophysical chemistry
THEORETICAL PREDICTION OF A CRYSTAL-STRUCTURE
Proceedings of the National Academy of Sciences of the United Statesof America
COUPLING BETWEEN FOLDING AND IONIZATION EQUILIBRIA - EFFECTS OF PH ONTHE CONFORMATIONAL PREFERENCES OF POLYPEPTIDES
Journal of Molecular Biology
EXPLORATION OF THE CONFORMATIONAL SPACE OF OXYTOCIN AND ARGININE-VASOPRESSIN USING THE ELECTROSTATICALLY DRIVEN MONTE-CARLO AND MOLECULAR-DYNAMICS METHODS
Biopolymers
A POTENTIOMETRIC STUDY OF ACID-BASE EQUILIBRIA OF SUBSTITUTED PYRIDINE N-OXIDES IN NITROBENZENE
Analytica chimica acta
CONFORMATIONAL ASPECTS OF DIFFERENCES IN REQUIREMENTS FOR OXYTOCIN AND VASOPRESSIN RECEPTORS
Journal of receptor and signal transduction research
THEORETICAL CONFORMATIONAL-ANALYSIS OF 3 VASOPRESSIN ANTAGONISTS WITHA MODIFIED CYCLOHEXYL RING IN THE FIRST THIOACID RESIDUE
International journal of peptide & protein research
IMPLEMENTATION OF THE ECEPP ALGORITHM, THE MONTE-CARLO MINIMIZATION METHOD, AND THE ELECTROSTATICALLY DRIVEN MONTE-CARLO METHOD ON THE KENDALL SQUARE RESEARCH KSR1 COMPUTER
Journal of computational chemistry
THEORETICAL-STUDIES ON THE STRUCTURE, STABILITY, ABILITY TO UNDERGO INTERNAL TRANSFORMATIONS, AND TAUTOMERIZATION, AS WELL AS REACTIVITY, OF H2PPH2 AND HPPH3 MOLECULES
Journal of the American Chemical Society
MOLECULAR MODELING OF SINGLET-OXYGEN BINDING TO ANTHRAQUINONES IN RELATION TO THE PEROXIDATING ACTIVITY OF ANTITUMOR ANTHRAQUINONE DRUGS
Acta Biochimica Polonica
A THEORETICAL-STUDY OF PROTONATION AND TAUTOMERIZATION OF N-SUBSTITUTED AMINOAZOBENZENES
Perkin transactions. 2
PREDICTION OF CONFORMATION OF RAT GALANIN IN THE PRESENCE AND ABSENCEOF WATER WITH THE USE OF MONTE-CARLO METHODS AND THE ECEPP 3 FORCE-FIELD/
Journal of protein chemistry
COMPARISON OF THE LOW-ENERGY CONFORMATIONS OF AN ONCOGENIC AND A NONONCOGENIC P21 PROTEIN, NEITHER OF WHICH BINDS GTP OR GDP
Journal of protein chemistry
ENTHALPY OF OXYGEN ADDITION TO ANTHRAQUINONE DERIVATIVES DETERMINES THEIR ABILITY TO MEDIATE NADH OXIDATION
Anti-cancer drug design
SOLUTION CONFORMATION OF A POTENT BICYCLIC ANTAGONIST OF OXYTOCIN
Polish Journal of Chemistry
OXYTOCIN ANTAGONISTS PHARMACOPHORE
Polish Journal of Chemistry
MIMICKING THE MECHANISM OF ASPARTIC PROTEASES .1. MOLECULAR MECHANICSSTUDY
Polish Journal of Chemistry
FLUORESCENCE ENERGY-TRANSFER IN THE SERIES OF LEUCINE-ENKEPHALIN ANALOGS
Polish Journal of Chemistry
CONFORMATIONAL STUDIES OF OXYTOCIN ANALOGS
Polish Journal of Chemistry
PROTON-TRANSFER AND HETEROCONJUGATION OF AMMONIUM-IONS WITH N-BASES IN CYCLOHEXANONE, PROPANONE, AND BUTAN-2-ONE
Journal of Chemical Thermodynamics
CALCULATION OF PROTEIN BACKBONE GEOMETRY FROM BETA-CARBON COORDINATESBASED ON PEPTIDE-GROUP DIPOLE ALIGNMENT
Protein science
PREDICTION OF PROTEIN CONFORMATION ON THE BASIS OF A SEARCH FOR COMPACT STRUCTURES - TEST ON AVIAN PANCREATIC-POLYPEPTIDE
Protein science
A MOLECULAR MECHANICS STUDY OF THE EFFECT OF SUBSTITUTION IN POSITION-1 ON THE CONFORMATIONAL SPACE OF THE OXYTOCIN VASOPRESSIN RING/
Journal of computer-aided molecular design
A THEORETICAL-STUDY OF THE MECHANISM OF OXYGEN-BINDING BY MODEL ANTHRAQUINONES .2. QUANTUM-MECHANICAL STUDIES OF THE ENERGETICS OF OXYGEN-BINDING TO MODEL ANTHRAQUINONES
Anti-cancer drug design