• A protein-ligand complex is a complex of a protein bound with a ligand that is formed following molecular recognition between proteins that interact with each other or with other molecules. (wikipedia.org)
  • Formation of a protein-ligand complex is based on molecular recognition between biological macromolecules and ligands, where ligand means any molecule that binds the protein with high affinity and specificity. (wikipedia.org)
  • The complexes applied in molecular and tethered forms appear to be dispensers of catalytically active species, but this aspect has not been thoroughly looked at in all cases. (rsc.org)
  • An understanding at the molecular level of how transition-metal complexes catalyse reactions, and in particular of the role of the short-lived and reactive intermediate states involved, will be critical for such optimization. (nature.com)
  • The last 60 years have witnessed chemists developing an understanding of organocatalysis and ligand field theory, both of which give demonstrable low-molecular-weight catalysts. (santafe.edu)
  • Low molecular weight (LMW) allosteric FSHR ligands were developed for use in assisted reproductive technology yet could also provide novel pharmacological tools to study FSHR. (frontiersin.org)
  • The dicopper(I) complex reacted with molecular oxygen at a low temperature to give an unprecedented μ-peroxo dicopper(II) complex presumably having μ-η1:η2 binding mode, the spectroscopic features and the reactivity of which have been explored in detail. (ewha.ac.kr)
  • Fundamental studies of photoelectrochemical processes in complex materials, including photophysics and photochemistry of light-harvesting and light-emitting molecules, as well as energy and electron transfer processes in supramolecular systems and molecular-semiconductor hybrid nanomaterials. (lu.se)
  • Fundamental aspects of chemical reactions and complex molecular processes in extreme environments relevant is presented in a popular science presentation entitled "The molecular evolution of the universe" loosely based on the book chapter "Molecular awakenings" ("Molekylära uppvaknanden" in Swedish) in P. Persson, in Liv - Utomjordiskt, Syntetiskt, Artificiellt , J. Abbott and E. Persson (Eds. (lu.se)
  • We mostly used molecular mechanics (MM) in order to model the protein-ligand interactions, which is more approximate than quantum-mechanical (QM) methods, but necessary to reduce the computational cost when doing calculations on protein-ligand systems, which often contain tens of thousand of atoms. (lu.se)
  • The design of the ligand is based upon 1-(3', 4'-dimethoxyphenethyl)-4-(3''-phenylpropyl) piperazine (1), a sigma1 agonist developed by Santen Pharmaceutical Co. Through a three-step synthesis, we have replaced one of the methyl groups with a diaminedithiol (DADT) chelating moiety attached through an alkyl chain (2). (umsystem.edu)
  • The second part of this work describes the synthesis and behavior of four novel complexes with heavier 4d and 5d transition metals. (jyu.fi)
  • In addition, the versatility of the bidentate aminophenolate ligands was observed in the synthesis of tungsten(VI) complexes which showed unexpected ligand reactivity upon coordination to a metal cation. (jyu.fi)
  • Herein, we described the synthesis and X-ray crystal structure of the new [Pd(3)2Cl2] complex with 1,2,3-triazole-based ligand (3). (jyu.fi)
  • The synthesis of cyclometalated NHC platinum-(II) complexes with two types of phosphorus-containing ligands is reported. (figshare.com)
  • Gharamaleki, J. , Akbari, F. , Karbalaei, A. , Ghiassi, K. and Olmstead, M. (2016) Synthesis, Characterization and Crystal Structure of a New Schiff Base Ligand from a Bis(Thiazoline) Template and Hydrolytic Cleavage of the Imine Bond Induced by a Co(II) Cation. (scirp.org)
  • New data concerning the structure and photochemical reactivity of strong Fe(III) binding ligands (siderophores) produced by pelagic marine bacteria suggest that direct photolysis via ligand-to-metal charge transfer reactions may be an important mechanism for the production of reduced, biologically available iron (Fe[II]) in surface waters. (bioone.org)
  • In this dissertation, several 3d, 4d and 5d transition metal complexes with polydentate amino- and amidophenolate ligands were prepared and their structure, reactivity and magnetic properties were studied with experimental and computational techniques. (jyu.fi)
  • In the first part of the dissertation, the solid-state structure, reactivity and magnetic properties of 12 novel 3d transition metal complexes were examined. (jyu.fi)
  • However, the photoexcitable charge-transfer (CT) states of most Fe complexes are limited by picosecond or sub-picosecond deactivation through low-lying metal centered (MC) states, resulting in inefficient electron transfer reactivity and complete lack of photoluminescence. (lu.se)
  • Structure guided mimicry of an essential P. falciparum receptor-ligand complex enhances cross neutralizing antibodies. (bvsalud.org)
  • The formation of peptide- nanotube receptor-ligand complex was detected with a UV absorbance detector. (cdc.gov)
  • We assume that transition-metal ligand complexes are likely to have occurred in the deep ocean trenches by the combination of naturally occurring oceanic metals and ligands synthesized from the emergent CO2, H-2, NH3, H2S, and H3PO4. (santafe.edu)
  • We are now in a position to investigate experimentally the metal-ligand complexes, their catalytic function, and the reaction networks that could have played a role in the development of metabolism and life itself. (santafe.edu)
  • We are interested in small-molecule activation using low-valent transition metal complexes as well as complexes featuring metal-ligand multiple bonds. (lu.se)
  • Heck cross coupling reactions have been catalyzed with several palladium( II )-complexes of organochalcogen ligands. (rsc.org)
  • This review covers developments from the design of organochalcogen ligands and their palladium( II )-complexes to the applications of these complexes in catalyzing Heck reactions. (rsc.org)
  • Palladium/P,O-Ligand-Catalyzed Suzuki Cross-Coupling Reactions of Arylboronic Acids and Aryl Chlorides. (unboundmedicine.com)
  • The phenyl backbone-derived P,O-ligands 1 and 2 were investigated for their utility as ligands in palladium/ligand-catalyzed Suzuki reactions. (unboundmedicine.com)
  • Phosphines and related P(III) ligands constitute one of the most-used classes of ligands in coordination and organometallic chemistry and have great potential for application in homogeneous catalysis. (mdpi.com)
  • The phenylpiperazine and phenylpiperidine chemical classes of ligands have been identified to bind at sigma1 receptor sites and a pharmacological model has been proposed. (umsystem.edu)
  • Addition of dihydrogen to a solution of 4b at room temperature results in an unexpected hydrogenation reaction of the C=N bond of the ancillary Cp,N,P-ligand framework to yield complex 7b. (ox.ac.uk)
  • The reaction of ligand 1 with Pd(dba)(2) affords the complex LPd(dba) (14, L = 1). (unboundmedicine.com)
  • The reaction of bis-[2-amino-4-pheny1-5-thiazolyl] disulfide with 5-nitro-salicylaldehyde in absolute ethanol resulted in the formation of a new Schiff base ligand H 2 L (1). (scirp.org)
  • The reaction of (1) with Co(NO 3 ) 2 ·6H 2 O and CuCl 2 ·2H 2 O in methanol afforded the corresponding metal complexes. (scirp.org)
  • The reaction of the Schiff base ligand with Co(II) and Cu (II) salts in methanol affords the [CoL] and [ClCuHL] complexes. (scirp.org)
  • Reaction of [Ru(C 8 H 9 O) 4 ] with PhICl 2 or BBr 3 gave a dinuclear η 6 -biaryl complex through reductive coupling of the aryl ligands. (edu.hk)
  • Reaction of [Ru(C 8 H 9 ) 4 ] (C 8 H 9 = 2,5-dimethylphenyl) with NO resulted in insertion of NO into the Ru-C bond and formation of a tetrameric [Ru(NO)(C 8 H 9 ){κ 2 -O,O′-ON (C 8 H 9 )NO}] 4 complexes. (edu.hk)
  • Reaction of the Ir(III) alkyl complex [Ir(TPP)(PPh 3 )C 8 H 13 ] with NAr 3 SbCl 6 (Ar = 4-bromophenyl) gave [Ir(TPP)(PPh 3 )Cl]. (edu.hk)
  • Finally, the first heterometallic nitrido complexes of Ir porphyrins were synthesized and their reaction chemistry was studied. (edu.hk)
  • Allergens, in a liquid format, are covalently bound to a soluble polymer/copolymer matrix, which in turn is labeled with a ligand - the same ligand used for coating the reaction wells. (cdc.gov)
  • Two high-valent molybdenum(VI) complexes with non-innocent tetradentate amidophenolate ligand were prepared and thoroughly characterized using a variety of experimental and computational methods. (jyu.fi)
  • A dicopper(I) complex supported by a novel asymmetric pentapyridine dinucleating ligand, consisting of tetradentate and tridentate metal-binding sites, has been synthesized and characterized. (ewha.ac.kr)
  • WARNING ] discarding 43 atoms at position 133 in file crystal_complex_4K8F.pdb. (rosettacommons.org)
  • Otherwise, Rosetta is rebuilding the "missing" atoms on your reference ligand, which may affect your rmsd calculations. (rosettacommons.org)
  • Dithiophosphinate and iminophosphonamide ligands form four-membered PtXPX metallacycles with coordination by either sulfur or nitrogen atoms (= X). The complexes are fully characterized, including two solid-state structures. (figshare.com)
  • The mono-negative ligands L-1 and L-2 are chelated in all four complexes through the four donor atoms to form square planar nickel(II) and copper(II) complexes Structures of 3 and 4 reveal that enantiomeric pairs are crystallized together with opposite chirality in the nitrogen and carbon atoms. (reading.ac.uk)
  • I usually use it to add hydrogen atoms and modify ligands. (lu.se)
  • We will start by removing all atoms except the ligand. (lu.se)
  • The selected atoms are the atoms that do not exist in our ligands. (lu.se)
  • Now, we should add the other hydrogen atoms to the ligand. (lu.se)
  • The Kd value is equivalent to the concentration of the ligand at which one-half of the proteins contain bound ligand. (wikipedia.org)
  • The attached ligand_docking tutorial states that the provided crystal_complex.pdb file "was taken directly from the RCSB PDB [for D3R and its bound ligand eticlopride]", but says little else. (rosettacommons.org)
  • In recent years, progress has been made toward understanding the role of biologically produced organic ligands in controlling the speciation and photochemical redox cycling of iron in ocean surface waters. (bioone.org)
  • 99%) of the dissolved iron in seawater is now known to be associated with strong organic ligands. (bioone.org)
  • The mechanism of superoxide-mediated reduction of Fe(III) in the presence of strong Fe(III) organic ligands is also open to debate. (bioone.org)
  • Dinuclear complexes (1a-3a, 1b-3b, 1c-3c) demonstrate outstanding thermal stability in the solid-state, as shown by thermoanalytical techniques. (unboundmedicine.com)
  • A clear connection between the M-O-M angles and exchange couplin g constants was found in the studied dinuclear Fe(III) complexes. (jyu.fi)
  • Beissel T, Glaser T, Kesting F, Wieghardt K, Nuber B. Mono- and dinuclear transition metal complexes of the hexadentate ligand tris(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane (L). Inorganic Chemistry . (uni-bielefeld.de)
  • The conversions appear to be dependent, to some extent, on the type of imidate ligand, suggesting a role for these pseudohalides in the catalytic cycle in both cross-coupling processes. (unboundmedicine.com)
  • These metal complexes can be used in catalytic reactions and as models for biological systems. (scirp.org)
  • In this study, we report the crystal structures of PPARγ in complex with SB1495 and its enantiomeric analogue SB1494, which rarely exhibits inhibitory activity, to visualize the mechanistic basis for their distinct activities. (rcsb.org)
  • Herein we report crystal structures of the androgen receptor (AR) ligand-binding domain (LBD) complexed to a series of potent synthetic nonsteroidal SARMs with a substituted pendant arene referred to as the B-ring. (rcsb.org)
  • P(III) ligands, in either the monodentate form or a polydentate/hybrid form, have played a crucial role in the stabilization of elusive species and unusual structures within transition complexes, allowing for the isolation and/or detection of agostic complexes, σ-alkane adducts, non-heteroatom-stabilized alkylidenes, and low-coordinate unsaturated species, among others. (mdpi.com)
  • The model takes into account and links the AR LBP structure, docked ligand structures, and the experimental binding activities. (nih.gov)
  • X-ray absorption spectroscopy at the sulfur K-edge (similar to 2470 eV) has been applied to a series of 2Fe-2S model complexes to obtain insight into their electronic structures. (uni-bielefeld.de)
  • The 3T conformation structures we generate are closer to experimental co-crystal structures than those generated by docking software, and more importantly achieve significantly higher accuracy in active ligand classification than traditional ensemble docking using hundreds of experimental protein conformations. (deepai.org)
  • Regenerative endodontic procedures can be defined as biologically based procedures designed to replace damaged structures, including dentin and root structures, as well as cells of the pulp-dentin complex. (bvsalud.org)
  • They may have various functions within the cell: catalysis of chemical reactions (enzyme-substrate), defense of the organism through the immune system (antibodies antigen complexes), signal transduction (receptor-ligand complexes) that consists of a transmembrane receptor that upon binding the ligand activates an intracellular cascade. (wikipedia.org)
  • In order to obtain further insight into the ligand design with respect to enabling subsequent reactions, another cationic titanium complex 10 was prepared with a bidentate Cp,N-ligand framework bearing no phosphine functional group, starting from 1 and 4-chlorobenzonitrile. (ox.ac.uk)
  • The 2-(2'-dicyclohexylphosphinophenyl)-2-methyl-1,3-dioxolane (ligand 1) in combination with Pd(dba)(2) affords an efficient catalyst for general Suzuki reactions of a wide variety of arylboronic acids and aryl chlorides, bromides, and iodides to afford the desired biaryl products in high isolated yields. (unboundmedicine.com)
  • Thus, the higher efficiency of ligand 1 over ligand 2 in Pd/L-catalyzed Suzuki arylation of aryl chlorides can be ascribed to the ability of ligand 1 to generate and stabilize mono-phosphine P,O-chelating Pd/L intermediates, which appear to be most suitable for Suzuki arylation reactions involving certain substrates and conditions. (unboundmedicine.com)
  • Metal aryl complexes are of interest because of their possible involvements in metal-catalyzed coupling reactions. (edu.hk)
  • Chelating polydentate ligands play a key role in several areas of modern coordination chemistry. (jyu.fi)
  • Gray, H. B. & Maverick, A. W. Solar chemistry of metal complexes. (nature.com)
  • Alfa Chemistry has the ability to help developers solve the challenges of Ligands & Complexes in various applications. (alfa-chemistry.com)
  • During recent years, the biotic ligand model (BLM) has been proposed as a tool to evaluate quantitatively the manner in which water chemistry affects the speciation and biological availability of metals in aquatic systems. (researchgate.net)
  • Compared with other transition metal homoleptic aryl complexes, the chemistry of tetraarylruthenium(IV) has not been well explored. (edu.hk)
  • A research project to develop and characterize "Photofunctional Iron Complexes" involving the Theoretical Chemistry Division at Lund University has been awarded 35,000,000 SEK in funding from the Knut and Alice Wallenberg Foundation for the five-year period 2020 - 2024. (lu.se)
  • and [Cu(L-2)]ClO4 (4) with these two reduced Schiff base ligands have been synthesized and structurally characterized by X-ray crystallography. (reading.ac.uk)
  • Displacement of cod ligands from 3 H-H and 3 H-T afforded the tetracarbonyl complexes [Ir(CO) 2 {μ-C 3 H 2 N 2 (Mes)-κC2,κN3}] 2 4 H-H and 4 H-T , respectively. (rsc.org)
  • MMDB and VAST+: tracking structural similarities between macromolecular complexes. (nih.gov)
  • With this Special Issue, we aim to present a collection of research and review articles dedicated to the design and applications of phosphines and related ligands, with special reference to the stabilization of elusive and unusual structural motifs in transition metal complexes. (mdpi.com)
  • The magnetic behavior of a polynuclear metal complex can be linked to its solid-state structural features to constitute so-called magnetostructural correlations. (jyu.fi)
  • Chergui, M. On the interplay between charge, spin and structural dynamics in transition metal complexes. (nature.com)
  • Structural analysis confirmed that the fusion chimera (Fusion-FD12) closely mimics the binary AMA1-RON2L complex. (bvsalud.org)
  • 13C and 1H NMR characterization of the sodium perchlorafe complex of a new tetraoxatetraaza lipophilic cage ligand (1) derived from 1,7‐dioxa‐4,10‐diazacyclododecane has been performed. (unimi.it)
  • 13C and 1H two‐dimensional NMR characterization of the sodium perchlorate complex of a new tetraoxatetraaza lipophilic cage ligand / P. Anelli, F. Montanari, H. Molinari, S. Quici, T. Beringhelli. (unimi.it)
  • Characterization of the ligand was performed by FT-IR, 1 H NMR, 13 C NMR, UV-Vis, elemental analysis and single crystal X-ray diffraction. (scirp.org)
  • Their electronic and steric characteristics can easily be tuned by varying the three substituents on the phosphorus atom, thus covering an ample range of properties that span from small strong σ-donating ligands such as PMe 3 to bulky less-basic π-accepting ligands such as tris( o -tolyl)phosphite. (mdpi.com)
  • Here we show that octahedral coordination of Fe(III) by two mono-anionic facial tris-carbene ligands can suppress such deactivation dramatically. (lu.se)
  • The resulting complex [Fe(phtmeimb)2]+, where phtmeimb is [phenyl(tris(3-methylimidazol-1-ylidene))borate]-, exhibits strong, visible, room temperature photoluminescence with a 2.0 ns lifetime and 2% quantum yield via spin-allowed transition from a ligand-to-metal charge-transfer (2LMCT) state to the ground state (2GS). (lu.se)
  • The metallated carbon of the 4 electron donor anionic bridging ligands has some carbene character, reminiscent of the situation in N-metallated protic NHC complexes. (rsc.org)
  • This thesis work aims to replace Ru polipyridyl complexes by Fe carbene complexes, that by clever ligand design have approached suitable photosensitiser properties. (lu.se)
  • For the Fe(II) carbene complexes investigated, small changes in the ligand structure influenced both what excited state (charge-transfer or metal-centred) that was mainly populated and the lifetime of the state. (lu.se)
  • For the Fe(III) carbene complexes investigated, there was instead one dominating charge-transfer excited state that was rather unaffected by changes to the ligand. (lu.se)
  • Also, one Co(III) carbene complex was investigated which displays remarkable long lifetime and emission from a metal-centred state. (lu.se)
  • Docking was used to identify the preferred binding modes for the nonsteroidal compounds within the AR ligand-binding pocket (LBP) and to generate the ligand alignment for the 3D QSAR analysis. (nih.gov)
  • The newly found compounds complete the family of similar complexes with E-3-ring ligands (E = P-Bi). (uni-regensburg.de)
  • While Macrophen and Double Macrophen were the most active substances among polyamino-phenolic ligands, dendrimers were overall twofold more effective than all other compounds with a reduction up to 85 and 73% of legionella and multi-species biofilms, respectively. (frontiersin.org)
  • While metal complexes with pi-bonded quinonoid ligands are well documented, metallaquionones (quionoid compounds with one oxygen atom replaced with a transition metal) are extremely rare. (edu.hk)
  • Br)}(2) with ligand 2 affords the bis-phosphine complex L(2)Pd(4-(t)()Bu-C(6)H(4))(Br) (13, L = 2). (unboundmedicine.com)
  • Lipophilic hormonal receptor complexes can pass the nuclear membrane where transcription may be regulated. (wikipedia.org)
  • In fact, the proteins that form complexes are able to pick a substrate out of a myriad of different molecules. (wikipedia.org)
  • Affinity is influenced also by the properties of the solution, like pH, temperature and salt concentration, that may affect the stable state of the proteins and ligands and hence also their interaction and by the presence of other macromolecules that causes macromolecular crowding. (wikipedia.org)
  • The complexes are formed by different molecules like macromolecules as in protein complexes, protein DNA or protein RNA complexes as well as by proteins that bind smaller molecules like peptides, lipids, carbohydrates, small nucleic acids. (wikipedia.org)
  • The Automatic Search for Ligand Binding Sites in Proteins of Known Three-dimensional Structure Using only Geometric Criteria. (uni-marburg.de)
  • Activation may occur when these ligands, such as BMPs or a protein called activin A, attach (bind) to the receptor or to other proteins with which it forms a complex. (medlineplus.gov)
  • The results provide strong evidence for partial decomposition of the coordination complex upon deposition on the Au(111) surface that, however, leaves the magnetic {Ni4Cl4n} (n = 1 or 2) core intact. (fz-juelich.de)
  • In effect, 4a,b feature novel tridentate Cp,N,P-ligand systems, which were introduced directly into the coordination sphere of the titanium in conclusive two-step syntheses. (ox.ac.uk)
  • The first part is about transition metal complexes bearing σ−aryl and σ−hydroxyaryl ligands while the second part concerned with mononuclear and heterobimetallic iridium porphyrin complexes. (edu.hk)
  • The oxidation of [Ru(C 8 H 9 O) 4 ] (C 8 H 9 O = 4-methoxy-2-methylphenyl) with AgBF 4 afforded Ru V aryl complex [Ru(C 8 H 9 O) 4 ](BF 4 ) that has been characterized by X-ray diffraction. (edu.hk)
  • The aryl ligands in Ru(C 8 H 9 ) 4 ] can be brominated selectively by using N-Bromosuccinimide (NBS). (edu.hk)
  • The protein-ligand complex is a reversible non-covalent interaction between two biological (macro)molecules. (wikipedia.org)
  • The molecules (protein and ligand) recognize each other also by stereospecificity i.e. by the form of the two molecules. (wikipedia.org)
  • The highest possible affinity from a protein towards the ligand, or target molecule, can be observed when the protein has a perfect mirror image of the shape of the target surface together with a charge distribution that complements perfectly the target surface. (wikipedia.org)
  • The affinity between protein and ligand is given by the equilibrium dissociation constant Kd or the inverse of the association constant 1/Ka (or binding constant 1/Kb) that relates the concentrations of the complexed and uncomplexed species in solution. (wikipedia.org)
  • The lower the Kd value the higher the affinity of the protein for the ligand and vice versa. (wikipedia.org)
  • Protein-ligand complexes can be found in almost any cellular process. (wikipedia.org)
  • Binding of a ligand causes a conformational change in the protein and often also in the ligand. (wikipedia.org)
  • Protein-Ligand complex is essential in many of the cellular processes that occur within organisms. (wikipedia.org)
  • In the present work, accelerated methods for the comparison of protein binding sites as well as an extended procedure for the assessment of ligand poses in protein binding sites are presented. (uni-marburg.de)
  • Methods for the assessment of ligand poses in protein binding sites are also used in the early phase of drug development within docking programs. (uni-marburg.de)
  • How to Measure the Similarity Between Protein Ligand-binding Sites. (uni-marburg.de)
  • I've been trying to readapt the ligand_docking tutorial (provided by the Meiler lab's Rosetta Virtual Workshop 2020 youtube series ) to dock a Heme porphyrin to protein 4K8F. (rosettacommons.org)
  • mover and its -native flag for generating alignment results to a given protein-ligand complex. (rosettacommons.org)
  • As of now, my ligand_docking models (protein-heme) have only one out of two coordinating residues (beacause they are monomers). (rosettacommons.org)
  • Finally, this investigation of model complexes is extended to the oxidized and reduced 2Fe-2S cluster of the Rieske protein of Paracoccus denitrificans which has terminal thiolates on one Fe center, and histidines on the other Fe center. (uni-bielefeld.de)
  • This is consistent with the fact that the histidine ligands are poorer donors and supports the suggestion that the terminal histidine ligation makes a significant contribution to the higher reduction potential of the Rieske protein. (uni-bielefeld.de)
  • Accurate determination of a small molecule candidate (ligand) binding pose in its target protein pocket is important for computer-aided drug discovery. (deepai.org)
  • We develop a tiered tensor transform (3T) algorithm to rapidly generate diverse protein-ligand complex conformations for both pose and affinity estimation in drug screening, requiring neither machine learning training nor lengthy dynamics computation, while maintaining both coarse-grain-like coordinated protein dynamics and atomistic-level details of the complex pocket. (deepai.org)
  • The ACVR1 protein is normally turned on (activated) at appropriate times by molecules called ligands. (medlineplus.gov)
  • Another protein called FKBP12 can turn off (inhibit) ACVR1 by binding to the receptor and preventing inappropriate (leaky) activation in the absence of ligands. (medlineplus.gov)
  • Other ACVR1 gene variants result in a receptor protein that is turned on by ligands more easily than the normal version of the protein. (medlineplus.gov)
  • In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. (lu.se)
  • In one study of a large set of protein-ligand complexes, we tried to improve the free energies of binding by using MD simulations with QM-derived charges, which sometimes led to improved results, but not always. (lu.se)
  • This entropy largely stems from the fluctuation of the protein and ligand. (lu.se)
  • Additionally, we compared how MD and grand-canonical Monte Carlo (GCMC) can be used to assess dynamics and thermodynamics of protein-ligand binding for both buried and solvent-exposed binding sites. (lu.se)
  • However, hydrolytic cleavage of Schiff base ligands readily occurs due to the reversible nature of the synthetic procedure. (scirp.org)
  • Katherine Barbeau "Photochemistry of Organic Iron(III) Complexing Ligands in Oceanic Systems," Photochemistry and Photobiology 82(6), 1505-1516, (1 November 2006). (bioone.org)
  • Here, we investigate the surface anchoring and organizing capabilities of novel charge-neutral heterocyclic thioether groups as ligands of polynuclear nickel(II) complexes. (fz-juelich.de)
  • These programs are utilized to screen entire libraries of molecules for a possible ligand of a binding site and to furthermore estimate in which conformation the ligand will most likely bind. (uni-marburg.de)
  • However, recrystallizaion of the Co(II) complex in dimethylsulfoxide caused the complete hydrolysis of the imine bond and afforded a Co(II) complex in which two 5-nitro-salicylaldehyde and two DMSO molecules were coordinated to the central metal in an octahedral fashion. (scirp.org)
  • Lund University, P.O. Box 124 results from the free duplex with those from its complex with netropsin, S-22100, Lund, Sweden water molecules in the ``spine of hydration'' in the AATT region of the minor groove could be distinguished from hydration water elsewhere in the duplex. (lu.se)
  • The Fe(III) complexes investigated had long enough lifetime to participate in electron transfer with other molecules in solution, if the concentration was high. (lu.se)
  • DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction. (uni-marburg.de)
  • Although only modestly efficient in alkane dehydrogenation, complex 7 was found to be a more active pre-catalyst than 3 H-T , 4 H-T and 5 , probably because of the favorable lability of the ethylene ligands. (rsc.org)
  • Mixed-ligand iminopyrrolato-salicylaldiminato group 4 metal complexes: Optimising catalyst structure for ethylene/propylene copolymerisations. (uea.ac.uk)
  • On activation with MAO the titanium (iminopyrrolato)(salicylaldiminato) complexes show excellent activities in ethylene polymerisation and are significantly more effective ethylene/propylene copolymerisation catalysts, both in terms of activity and propene incorporation, than either of the parent complexes. (uea.ac.uk)
  • In contrast, the structurally related ligand 2-(2'-dicyclohexylphosphinophenyl)-1,3-dioxolane (ligand 2) was found to be less efficient under similar conditions. (unboundmedicine.com)
  • SB1495 occupies the Arm3 region near the Ω loop of the PPARγ ligand-binding domain, whereas its enantiomeric analogue SB1494 binds to the Arm2 region. (rcsb.org)
  • Immunization with AMA1 bound to RON2L, a 49- amino acid peptide from its ligand RON2, has shown superior protection by increasing the proportion of neutralizing antibodies . (bvsalud.org)
  • The results provide valuable information on intermolecular interactions between nonsteroidal ligands and the AR LBP. (nih.gov)
  • The intramolecular deactivation dynamics of the luminescent doublet ligand-to-metal charge-transfer ( 2 LMCT) state was established based on Arrhenius analysis, indicating the direct deactivation of the 2 LMCT state to the doublet ground state as a key limitation to the lifetime. (lu.se)
  • Furthermore, for the Fe(II) complexes metal-centred states played a large role in the deactivation pathway but for the Fe(III) complexes this was not the case. (lu.se)
  • Oxidation of a Nickel(II) Complex with an Unsaturated Macrocyclic Ligand in Aqueous Solutions. (bgu.ac.il)
  • Dive into the research topics of 'Oxidation of a Nickel(II) Complex with an Unsaturated Macrocyclic Ligand in Aqueous Solutions. (bgu.ac.il)
  • But what makes the sigma receptors so great is the fact that they bind a variety of ligands. (umsystem.edu)
  • The AlaSTAT Microplate Allergen-Specific IgE system is an enzyme-labeled immunometric assay, based on liquid allergen complexes, monoclonal antibodies, and separation by ligand-coated wells. (cdc.gov)
  • In this work, iridium(III) porphyrins of the type [Ir(TPP)(PPh 3 )X] (TPP 2- = tetraphenylporphyrin dianion) were synthesized and the effect of axial ligands on the Ir IV/III redox potential was investigated. (edu.hk)
  • the ligand_docking application works correctly and produced good results - i.e. all of my docking outputs were RMSD 0.00 when aligned to the native crystal structure in PyMOL (as expected). (rosettacommons.org)
  • checkbox selected, otherwise the structure will not be in the complex reference frame. (lu.se)
  • This review highlights recent findings, including both model ligand studies and experimental/observational studies of the natural seawater ligand pool. (bioone.org)
  • Bengali, A. A., Bergman, R. G. & Moore, C. B. Evidence for the formation of free 16-electron species rather than solvate complexes in the ultraviolet irradiation of CpCo(CO)2 in liquefied noble gas solvents. (nature.com)
  • The electrochemically generated Cu-1 species for both the complexes are unstable and undergo disproportionation. (reading.ac.uk)
  • Heterodinuclear complexes of the type [LM(1)M(2)Cl] have been obtained from [LM(2)Cl] species by abstraction of the four-coordinate metal ion and replacement by a different metal ion. (uni-bielefeld.de)
  • In this study, the anti-biofilm activity of previously fabricated polyamino-phenolic ligands and polyamidoamine dendrimers was investigated against legionella mono-species and multi-species biofilms formed by L. pneumophila in association with other bacteria that can be found in tap water ( Aeromonas hydrophila , Pseudomonas aeruginosa , Escherichia coli , Klebsiella pneumoniae ). (frontiersin.org)
  • In this work, the oxidation and reductive coupling of rutheninum(IV) tetraaryl complexes have been investigated. (edu.hk)
  • Tetraarylruthenium(IV) complexes are capable of catalyzing the oxidation of thioethers by PhIO and cyclopropanation of styrene with ethyl diazoacetate (EDA). (edu.hk)
  • In this thesis, attempts were made to synthesize metallaquinones by deprotonation of metal transition metal complexes with σ-hydroxylaryl ligands followed by oxidation. (edu.hk)
  • Although iridium(III) porphyrin complexes are well documented, iridium porphyrins with oxidation states +4 or higher are unknown. (edu.hk)