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Purification, biochemical, and structural characterization of a novel fibrinolytic enzyme from Mucor subtilissimus UCP 1262.
Bioprocess and biosystems engineering 20170801
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Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence.
Journal of computational chemistry 20120730
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Intestinal permeability of cyclic peptides: common key backbone motifs identified.
Journal of the American Chemical Society 20120725
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An algorithm to find minimum free-energy paths using umbrella integration.
The Journal of chemical physics 20120721
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Interplaying factors that effect multiple sclerosis causation and sustenance.
ISRN neurology 20120101
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Force-momentum-based self-guided Langevin dynamics: a rapid sampling method that approaches the canonical ensemble.
The Journal of chemical physics 20111128
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Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent.
The Journal of chemical physics 20111021
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Multiple state transition interface sampling of alanine dipeptide in explicit solvent.
The Journal of chemical physics 20111014
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Reactivity of alanylalanine diastereoisomers in neutral and acid aqueous solutions: a versatile stereoselectivity.
Origins of life and evolution of the biosphere : the journal of the International Society for the Study of the Origin of Life 20111001
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A redesigned vancomycin engineered for dual D-Ala-D-ala And D-Ala-D-Lac binding exhibits potent antimicrobial activity against vancomycin-resistant bacteria.
Journal of the American Chemical Society 20110907
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A study of mass transfer kinetics of alanyl-alanine on a chiral crown ether stationary phase.
Journal of chromatography. A 20110805
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Fragmental modeling of hPepT2 and analysis of its binding features by docking studies and pharmacophore mapping.
Bioorganic & medicinal chemistry 20110801
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Perturbation analyses of intermolecular interactions.
Physical review. E, Statistical, nonlinear, and soft matter physics 20110801
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Probing peptide-inorganic surface interaction at the single molecule level using force spectroscopy.
Chemphyschem : a European journal of chemical physics and physical chemistry 20110509
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Toward canonical ensemble distribution from self-guided Langevin dynamics simulation.
The Journal of chemical physics 20110407
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Integrating diffusion maps with umbrella sampling: application to alanine dipeptide.
The Journal of chemical physics 20110407
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Dissociative electron attachment to glycyl-glycine, glycyl-alanine and alanyl-alanine.
Physical chemistry chemical physics : PCCP 20110314
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Bond dissociation of the dipeptide dialanine and its derivative alanine anhydride induced by low energy electrons.
The Journal of chemical physics 20110207
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Infrared spectroscopy of the alanine dipeptide analog in liquid water with DFT-MD. Direct evidence for P(II)/beta conformations.
Physical chemistry chemical physics : PCCP 20100921
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Synthesis of a D-Ala-D-Ala peptide isostere via olefin cross-metathesis and evaluation of vancomycin binding.
Bioorganic & medicinal chemistry letters 20100801
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Steady-state simulations using weighted ensemble path sampling.
The Journal of chemical physics 20100707
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Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment.
Journal of computational chemistry 20100430
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Replica-exchange method in van der Waals radius space: overcoming steric restrictions for biomolecules.
The Journal of chemical physics 20100407
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Application of nonlinear dimensionality reduction to characterize the conformational landscape of small peptides.
Proteins 20100201
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Fluoroolefins as peptide mimetics. 2. A computational study of the conformational ramifications of peptide bond replacement.
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A liquid chromatography-tandem mass spectrometry assay for Marfey's derivatives of L-Ala, D-Ala, and D-Ala-D-Ala: application to the in vivo confirmation of alanine racemase as the target of cycloserine in Escherichia coli.
Analytical biochemistry 20100101
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Introducing sampling entropy in repository based adaptive umbrella sampling.
The Journal of chemical physics 20091207
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A selective integrated tempering method.
The Journal of chemical physics 20091207
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Molecular mechanics force field-based map for peptide amide-I mode in solution and its application to alanine di- and tripeptides.
Physical chemistry chemical physics : PCCP 20091028
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Exploration of effective potential landscapes using coarse reverse integration.
The Journal of chemical physics 20091007
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Direct calculations of vibrational absorption and circular dichroism spectra of alanine dipeptide analog in water: quantum mechanical/molecular mechanical molecular dynamics simulations.
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On-capillary derivatization using a hybrid artificial neural network-genetic algorithm approach.
The Analyst 20091001
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Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations.
Journal of computational chemistry 20090901
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Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.
Journal of computational chemistry 20090801
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Absolute free energies estimated by combining precalculated molecular fragment libraries.
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L-alanyl-L-alanine conformational changes induced by pH as monitored by the Raman optical activity spectra.
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Adaptive anisotropic kernels for nonparametric estimation of absolute configurational entropies in high-dimensional configuration spaces.
Physical review. E, Statistical, nonlinear, and soft matter physics 20090701
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Use of magnetic beads to study the interaction of ristocetin with peptides and bacteria.
Bioanalysis 20090701
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Exploring the free energy landscape: from dynamics to networks and back.
PLoS computational biology 20090601
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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.
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Comparison between integrated and parallel tempering methods in enhanced sampling simulations.
The Journal of chemical physics 20090328
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Carbon-deuterium vibrational probes of peptide conformation: alanine dipeptide and glycine dipeptide.
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Bioorganic & medicinal chemistry letters 20090215
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[Dissolution enthalpies of DL-alpha-alanine and dipeptides of aliphatic series in aqueous solutions of KCl].
Biofizika 20090101
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Synthesis and structural study of cyclic 5-aminovaleric acid-linked beta-Ala-beta-Ala dipeptides.
Bioorganic & medicinal chemistry letters 20081115
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Characterization of structural variations in the peptidoglycan of vancomycin-susceptible Enterococcus faecium: understanding glycopeptide-antibiotic binding sites using mass spectrometry.
Journal of the American Society for Mass Spectrometry 20081001
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A versatile AMBER-Gaussian QM/MM interface through PUPIL.
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Ethanol inhibits functional activity of the human intestinal dipeptide transporter hPepT1 expressed in Xenopus oocytes.
Alcoholism, clinical and experimental research 20080501
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Biochemistry 20080325
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Determination of conformational preferences of dipeptides using vibrational spectroscopy.
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Dependence of the L-alanyl-L-alanine conformation on molecular charge determined from ab initio computations and NMR spectra.
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Dynamic selection of novel vancomycin N-terminal derivatives by resin-bound reversed D-Ala-D-Ala.
Journal of combinatorial chemistry 20080101
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Usefulness of spectroscopy for biomedical engineering.
Acta of bioengineering and biomechanics 20080101
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Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations.
Chemphyschem : a European journal of chemical physics and physical chemistry 20071022
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Recognition of 2-aminothiazole-4-acetic acid derivatives by the peptide transporters PEPT1 and PEPT2.
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences 20070901
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Single-molecule force spectroscopy and imaging of the vancomycin/D-Ala-D-Ala interaction.
Nano letters 20070301
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Replica exchange with dynamical scaling.
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From A to B in free energy space.
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Doubly resonant three-wave-mixing spectroscopy of a chiral coupled-chromophore system in solution: coherent two-dimensional optical activity spectroscopy.
The Journal of chemical physics 20070207
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Thermostable ATP regeneration system using polyphosphate kinase from Thermosynechococcus elongatus BP-1 for D-amino acid dipeptide synthesis.
Journal of bioscience and bioengineering 20070201
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Multiple pathways in conformational transitions of the alanine dipeptide: an application of dynamic importance sampling.
Journal of computational chemistry 20060801
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Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding.
Journal of medicinal chemistry 20060615
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Total synthesis and evaluation of [Psi[CH2NH]Tpg4]vancomycin aglycon: reengineering vancomycin for dual D-Ala-D-Ala and D-Ala-D-Lac binding.
Journal of the American Chemical Society 20060308
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A complete set of NMR chemical shifts and spin-spin coupling constants for L-Alanyl-L-alanine zwitterion and analysis of its conformational behavior.
Journal of the American Chemical Society 20051207
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Phosphinate, sulfonate, and sulfonamidate dipeptides as potential inhibitors of Escherichia coli aminopeptidase N.
Bioorganic & medicinal chemistry letters 20051201
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Can proteins and crystals self-catalyze methyl rotations?
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Reconciling observations of sequence-specific conformational propensities with the generic polymeric behavior of denatured proteins.
Biochemistry 20050830
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Three-dimensional quantitative structure-activity relationship analyses of beta-lactam antibiotics and tripeptides as substrates of the mammalian H+/peptide cotransporter PEPT1.
Journal of medicinal chemistry 20050630
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Enhanced sensitivity and resolution in (1)H solid-state NMR spectroscopy of paramagnetic complexes under very fast magic angle spinning.
Journal of the American Chemical Society 20050427
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Differential inhibition of Staphylococcus aureus PBP2 by glycopeptide antibiotics.
Journal of the American Chemical Society 20050316
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Affinity capture using vancomycin-bound magnetic nanoparticles for the MALDI-MS analysis of bacteria.
Analytical chemistry 20050315
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Anti-CD3 antibodies OKT3 and hOKT3gamma1(Ala-Ala) induce proliferation of T cells but impair expansion of alloreactive T cells; aspecifc T cell proliferation induced by anti-CD3 antibodies correlates with impaired expansion of alloreactive T cells.
International immunopharmacology 20050101
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Existence of specific 'folds' in polyproline II ensembles of an 'unfolded'alanine peptide detected by molecular dynamics.
Journal of the American Chemical Society 20041222
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Synchronized conformational fluctuations and binding site desolvation during molecular recognition.
Biochemistry 20041214
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Molecular recognition remolds the self-assembly of hydrogelators and increases the elasticity of the hydrogel by 10(6)-fold.
Journal of the American Chemical Society 20041124
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Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and water.
Journal of computational chemistry 20041115
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First principles investigation of vancomycin and teicoplanin binding to bacterial cell wall termini.
Journal of the American Chemical Society 20040714
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The non-polar solvent potential of mean force for the dimerization of alanine dipeptide: the role of solute-solvent van der Waals interactions.
Biophysical chemistry 20040501
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Investigation of noncovalent interactions in deprotonated peptides: structural and energetic competition between aggregation and hydration.
Journal of the American Chemical Society 20040317
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Role of solvent in determining conformational preferences of alanine dipeptide in water.
Journal of the American Chemical Society 20040303
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Journal of the American Chemical Society 20040204
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Improved treatment of the protein backbone in empirical force fields.
Journal of the American Chemical Society 20040128
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Supramolecular hydrogels respond to ligand-receptor interaction.
Journal of the American Chemical Society 20031112
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A six amino acid deletion, partially overlapping the VanSB G2 ATP-binding motif, leads to constitutive glycopeptide resistance in VanB-type Enterococcus faecium.
Molecular microbiology 20031101
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Replica-exchange method using the generalized effective potential.
Physical review letters 20030801
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Using bifunctional polymers presenting vancomycin and fluorescein groups to direct anti-fluorescein antibodies to self-assembled monolayers presenting d-alanine-d-alanine groups.
Journal of the American Chemical Society 20030416
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On-column derivatization of the antibiotics teicoplanin and ristocetin coupled to affinity capillary electrophoresis.
Electrophoresis 20030301
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Micro-HPLC and standard-size HPLC for the separation of peptide stereoisomers employing an ion-exchange principle.
Journal of pharmaceutical and biomedical analysis 20030115
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Application of a real-time biosensor to detect bacteria in platelet concentrates.
Biochemical and biophysical research communications 20030103
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A theoretical study of potassium cation binding to glycylglycine (GG) and alanylalanine (AA) dipeptides.
Chemistry (Weinheim an der Bergstrasse, Germany) 20021104
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A simple model for polyproline II structure in unfolded states of alanine-based peptides.
Protein science : a publication of the Protein Society 20021001
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Carbonic anhydrase activators: human isozyme II is strongly activated by oligopeptides incorporating the carboxyterminal sequence of the bicarbonate anion exchanger AE1.
Bioorganic & medicinal chemistry letters 20020422
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Gas-phase reactions of charged phenyl radicals with neutral biomolecules evaporated by laser-induced acoustic desorption.
Journal of the American Society for Mass Spectrometry 20020201
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Conformational preferences and vibrational frequency distributions of short peptides in relation to multidimensional infrared spectroscopy.
Journal of the American Chemical Society 20011226
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Evaluation of the conformational propensities of peptide isosteres as a basis for selecting bioactive pseudopeptides.
The journal of peptide research : official journal of the American Peptide Society 20011201
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A selectively deprotectable triazacyclophane scaffold for the construction of artificial receptors.
Organic letters 20011101
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Chiral recognition of dipeptide methyl esters by an anionic beta-cyclodextrin.
Chirality 20010801
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Protein science : a publication of the Protein Society 20010801
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Direct measurement indicates a slow cis/trans isomerization at the secondary amide peptide bond of glycylglycine.
Journal of the American Chemical Society 20010704
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Scaled quantum mechanical force field for alanyl-alanine peptide in solution.
Biopolymers 20010501
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Human dipeptide transporter, hPEPT1, stably transfected into Chinese hamster ovary cells.
Pharmaceutical research 19961101