Exploring the structural interaction of BSA with amine functionalized ruthenium(II) metal complex.

abstract：:The insertion of viral DNA into the host chromosome is an essential step in the replication of HIV-1, and is carried out by an enzyme, HIV-1 integrase (IN). Since the latter has no human cellular counterpart, it is an attractive target for antiviral drug design. Several IN inhibitors having activities in the micromola...

journal_title：Journal of biomolecular structure & dynamics

authors： Rao GS,Bhatnagar S,Ahuja V

更新日期：2002-08-01 00:00:00

abstract：:Notch is a single-pass transmembrane receptor protein which is composed of a short extracellular region, a single-pass transmembrane domain and a small intracellular region. Notch ligand like Delta, member of the DSL protein family, is also single-pass transmembrane protein. It has been demonstrated that of the 36 EGF...

journal_title：Journal of biomolecular structure & dynamics

authors： Majumder R,Roy S,Thakur A

更新日期：2011-10-01 00:00:00

abstract：:Continuum finite element material models used for traumatic brain injury lack local injury parameters necessitating nanoscale mechanical injury mechanisms be incorporated. One such mechanism is membrane mechanoporation, which can occur during physical insults and can be devastating to cells, depending on the level of ...

journal_title：Journal of biomolecular structure & dynamics

authors： Murphy MA,Mun S,Horstemeyer MF,Baskes MI,Bakhtiary A,LaPlaca MC,Gwaltney SR,Williams LN,Prabhu RK

更新日期：2019-03-01 00:00:00

abstract：:Epidermal growth factor (EGF) plays important roles in multiple biological processes, such as the regulation of cell growth, proliferation, and differentiation. EGF exerts their pharmacologic effects via receptor-mediated mechanism associated with high affinity to epidermal growth factor receptor (EGFR) on the cell su...

journal_title：Journal of biomolecular structure & dynamics

authors： Mehrabi M,Khodarahmi R,Shahlaei M

更新日期：2017-04-01 00:00:00

abstract：:MSCRAMMs (microbial surface components recognizing adhesive matrix molecules) are modular proteins covalently anchored in the bacterial cell wall of many Gram-positive bacteria. The N-terminal region of most MSCRAMMs carries the ligand-binding domains (A region) which specifically target the host extracellular matrix ...

journal_title：Journal of biomolecular structure & dynamics

authors： Jemima Beulin DS,Ponnuraj K

更新日期：2017-02-01 00:00:00

abstract：:CLTOAB is an ammonium-based ionic liquid composed of ε-Caprolactam (CL) C6H11NO and tetraoctylammonium bromide (TOAB) (C32H68BrN). In this study, experimental IR and Raman spectra of CLTOAB ionic liquid together with the computational results of the compound have been reported. The optimized geometry, vibrational freq...

journal_title：Journal of biomolecular structure & dynamics

authors： Celik S,Albayrak AT,Akyuz S,E Ozel A

更新日期：2019-07-01 00:00:00

abstract：:Communicated by Ramaswamy H. Sarma. ...

journal_title：Journal of biomolecular structure & dynamics

authors： Efimov AV

更新日期：2020-02-01 00:00:00

abstract：:Glutamine synthetase (GS) of Mycobacterium tuberculosis (Mtb) is an essential enzyme which is involved in nitrogen metabolism and cell wall synthesis. It is involved in the inhibition of phagosome-lysosome fusion by preventing acidification. Targeting GS can be helpful to control the infection of Mtb. In order to iden...

journal_title：Journal of biomolecular structure & dynamics

authors： Kumari M,Subbarao N

更新日期：2020-10-01 00:00:00

abstract：:Small heat shock protein16.3 (sHSP16.3) is a crucial protein for survival of Mycobacterium tuberculosis (MTB) in its host. Besides, this protein acts as a molecular chaperone during stress and is indispensable for MTB's growth, virulence and cell-wall thickening. sHSP16.3 is also a promising candidate for vaccine, ser...

journal_title：Journal of biomolecular structure & dynamics

authors： Jee B,Kumar S,Yadav R,Singh Y,Kumar A,Sharma N

更新日期：2018-10-01 00:00:00

abstract：:We studied the influence of different 2'-OMe-RNA and DNA strand combinations on single strand targeted foldback triplex formation in the Py.Pu:Py motif using ultraviolet (UV) and circular dichroism (CD) spectroscopy, and molecular modeling. The study of eight combinations of triplexes (D.D:D, R*.D:D, D.D:R*, R*.D:R*, ...

journal_title：Journal of biomolecular structure & dynamics

authors： Kandimalla ER,Venkataraman G,Sasisekharan V,Agrawal S

更新日期：1997-06-01 00:00:00

abstract：:A simple relation exists between the packing density in crystals of short A-DNA duplexes and their global double-helical structure. The volume per nucleotide pair shows a linear inverse correlation with the mean displacement of base pairs from the best straight helix axis. The mean displacement is a measure of major g...

journal_title：Journal of biomolecular structure & dynamics

authors： Heinemann U

更新日期：1991-02-01 00:00:00

abstract：:Over 100 variants have been designed and studied, using multiple docking methods such as Autodock Vina, ArgusLab, Molegro Virtual Docker, and Hex-Cuda, to study the effect of alteration in the structure of carbamate-based acetylcholyne esterase (AChE) inhibitors. Sixteen selected systems were then subjected to 14 ns m...

journal_title：Journal of biomolecular structure & dynamics

authors： Mohammadi T,Ghayeb Y

更新日期：2018-01-01 00:00:00

abstract：:Hydroxylation of proline or lysine residues in proteins is a common post-translational modification event, and such modifications are found in many physiological and pathological processes. Nonetheless, the exact molecular mechanism of hydroxylation remains under investigation. Because experimental identification of h...

journal_title：Journal of biomolecular structure & dynamics

authors： Jia CZ,He WY,Yao YH

更新日期：2017-03-01 00:00:00

abstract：:The NIa protease of Potyviridae is the major viral protease that processes potyviral polyproteins. The NIa protease coding region of Cardamom mosaic virus (CdMV) is amplified from the viral cDNA, cloned and expressed in Escherichia coli. NIa protease forms inclusion bodies in E.coli. The inclusion bodies are solubiliz...

journal_title：Journal of biomolecular structure & dynamics

authors： Jebasingh T,Pandaranayaka EP,Mahalakshmi A,Kasin Yadunandam A,Krishnaswamy S,Usha R

更新日期：2013-01-01 00:00:00

abstract：:Bruton's tyrosine kinase (Btk) is an important enzyme in B-lymphocyte development and differentiation. Furthermore, Btk expression is considered essential for the proliferation and survival of these cells. Btk inhibition has become an attractive strategy for treating autoimmune diseases, B-cell leukemia, and lymphomas...

journal_title：Journal of biomolecular structure & dynamics

authors： Santos-Garcia L,Assis LC,Silva DR,Ramalho TC,da Cunha EF

更新日期：2016-07-01 00:00:00

abstract：:The structural and thermodynamic characters of alpha-syn12 peptide in aqueous solution at different pH and temperatures have been investigated through temperature replica exchange molecular dynamics (T-REMD) simulations with GROMOS 43A1 force field. The two independent T-REMD simulations were completed at pH = 7.0 and...

journal_title：Journal of biomolecular structure & dynamics

authors： Cao Z,Liu L,Wang J

更新日期：2010-12-01 00:00:00

abstract：:Utilizing a new method for modeling furanose pseudorotation (D. A. Pearlman and S.-H. Kim, J. Biomol. Struct. Dyn. 3, 85 (1985)) and the empirical multiple correlations between nucleic acid torsion angles we derived in the previous report (D. A. Pearlman and S.-H. Kim, previous paper in this issue), we have made an en...

journal_title：Journal of biomolecular structure & dynamics

authors： Pearlman DA,Kim SH

更新日期：1986-08-01 00:00:00

abstract：:The fluorescent 2-aminopurine probe (2-AP) incorporated into the loop of 23-mer RNA hairpin of HIV-1 genome dimerization initiation site (DIS) was used for discrimination of specific and unspecific binding of paromomycin and spermine to the kissing loop dimer (KD) formed in solution. While both ligands stabilized the ...

journal_title：Journal of biomolecular structure & dynamics

authors： Kaluzhny DN,Beniaminov AD,Minyat EE

更新日期：2008-06-01 00:00:00

abstract：:All major suggestions about the nucleosome positioning sequence pattern(s) are overviewed. Two basic binary periodical patterns are well established: in purine/pyrimidine alphabet - YRRRRRYYYYYR and in strong/weak alphabet -SWWWWWSSSSSW. Their merger in four-letter alphabet sequence coincides with first ever complete ...

journal_title：Journal of biomolecular structure & dynamics

authors： Trifonov EN

更新日期：2010-06-01 00:00:00

abstract：:The 9-aminoacridine-DNA binding curve is analyzed in two ways: with polyelectrolyte effects neglected and with polyelectrolyte effects included. It is found that the analysis which includes polyelectrolyte effects is consistent with the violation of neighbor exclusion displayed by diacridine complexes as observed by A...

journal_title：Journal of biomolecular structure & dynamics

authors： Friedman RA,Shahin M,Zuckerbraun S

更新日期：1991-04-01 00:00:00

abstract：:Telomeric DNA sequences are known to adopt unusual DNA structures upon protonation when contained into negatively supercoiled DNA. In this paper, the structural properties of (T2AG3)n telomeric sequences of different length is analyzed in detail. Transition to the protonated form is observed at very low pH for (T2AG3)...

journal_title：Journal of biomolecular structure & dynamics

authors： Huertas D,Lipps H,Azorín F

更新日期：1994-08-01 00:00:00

abstract：:DNaseI digestion studies (Brukner et al, EMBO J 14, 1812-1818 1995) and nucleosomebinding data (Satchwell et al, J. Mol. Biol. 191, 639-659 1986, Goodsell and Dickerson, Nucleic trinucleotides. A detailed comparison of the two models suggests that while both of them represent improvements with respect to dinucleotide ...

journal_title：Journal of biomolecular structure & dynamics

authors： Brukner I,Sánchez R,Suck D,Pongor S

更新日期：1995-10-01 00:00:00

abstract：:Simple molecular docking calculations on quercetin, kojic acid and diethylcarbamatodithoic acid using the software package MOE are shown to be close to the geometries reported in the X-ray crystal structures of the protein co-crystallized with the respective ligands. Furthermore, DFT optimization of the docked conform...

journal_title：Journal of biomolecular structure & dynamics

authors： Malkhasian AY,Howlin BJ

更新日期：2016-11-01 00:00:00

abstract：:Resonance Raman spectra with Q-band excitation are reported for microperoxidase-11, the cytochrome c analog. Spectra were acquired in the mid-frequency range for the oxidized, and reduced forms of the undecapeptide, as well as for the imidazole and carbonyl complexes. Oxidation and spin state marker bands of the undec...

journal_title：Journal of biomolecular structure & dynamics

authors： Laberge M,Vreugdenhil AJ,Vanderkooi JM,Butler IS

更新日期：1998-06-01 00:00:00

abstract：:The acute respiratory syndrome caused by the SARS-CoV-2, known as COVID-19, has been ruthlessly tormenting the world population for more than six months. However, so far no effective drug or vaccine against this plague have emerged yet, despite the huge effort in course by researchers and pharmaceutical companies worl...

journal_title：Journal of biomolecular structure & dynamics

authors： Almeida JSFD,Botelho FD,de Souza FR,Dos Santos MC,Goncalves ADS,Rodrigues RLB,Cardozo M,Kitagawa DAS,Vieira LA,Silva RSF,Cavalcante SFA,Bastos LDC,Nogueira MOT,de Santana PIR,Brum JOC,Nepovimova E,Kuca K,LaPlante SR,G

更新日期：2021-01-08 00:00:00

abstract：:The availability of a significant number of the structures of helical membrane proteins has prompted us to investigate the mode of helix-helix packing. In the present study, we have considered a dataset of alpha-helical membrane proteins representing structures solved from all the known superfamilies. We have describe...

journal_title：Journal of biomolecular structure & dynamics

authors： Jha AN,Vishveshwara S

更新日期：2009-06-01 00:00:00

abstract：:Haloxyfop was reported to exhibit inhibition effect targeting Mycobacterium tuberculosis and pathogenic parasites. To pave its way for drug development, more research is required to determine the affinities interacting with biological receptors in vivo. In this work, the interactions of Haloxyfop with two model transp...

journal_title：Journal of biomolecular structure & dynamics

authors： Wang L,Zhang L,Feng RR,Dong X,Lu HZ,Zhang JJ

更新日期：2019-10-01 00:00:00

abstract：:COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARS-CoV-2 are the spike protein (S-protein) and the main protease (Mpro). Mpro is required for the maturation of the various polyproteins involved in replication and transcription. S-protein helps the SARS-CoV-2 to enter the...

journal_title：Journal of biomolecular structure & dynamics

authors： Mondal P,Natesh J,Abdul Salam AA,Thiyagarajan S,Meeran SM

更新日期：2020-11-05 00:00:00

abstract：:In this study, various molecular dynamics simulations were conducted to investigate the effects of ethanol and temperature on the conformational changes of human lysozyme, which may lead insights into amyloidosis. The analyses of some important structural characteristics, such as backbone root-mean-square deviation, s...

journal_title：Journal of biomolecular structure & dynamics

authors： Liu HL,Wu YC,Zhao JH,Fang HW,Ho Y

更新日期：2006-12-01 00:00:00

abstract：:The interaction of Δ- and Λ-[Ru(phen)2DPPZ]2+ (DPPZ = dipyrido[3,2-a:2', 3'-c]phenazine, phen = phenanthroline) with a G-quadruplex formed from 5'-G2T2G2TGTG2T2G2-3'(15-mer) was investigated. The well-known enhancement of luminescence intensity (the 'light-switch' effect) was observed for the [Ru(phen)2DPPZ]2+ complex...

journal_title：Journal of biomolecular structure & dynamics

authors： Park JH,Lee HS,Jang MD,Han SW,Kim SK,Lee YA

更新日期：2018-06-01 00:00:00