Synthesis of exfoliated multilayer graphene and its putative interactions with SARS-CoV-2 virus investigated through computational studies.

abstract：:An extensive Monte Carlo simulation of hydration of various conformations of the dinucleoside monophosphates (DNP), containing thymine, uracil and its 5-halogen derivatives has been performed. An anti-anti conformation is the most energetically stable one for each of the DNPs. In the majority of cases the energy prefe...

journal_title：Journal of biomolecular structure & dynamics

authors： Alderfer JL,Danilov VI,Poltev VI,Slyusarchuk ON

更新日期：1999-04-01 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：:The development of bacterial resistance toward antibiotics has been led to pay attention to the antimicrobial peptides (AMPs). The common mechanism of AMPs is disrupting the integrity of the bacterial membrane. One of the most accessible targets for α-defensins human neutrophil peptide-1 (HNP-1) is lipid II. In the pr...

journal_title：Journal of biomolecular structure & dynamics

authors： Moazzezy N,Rismani E,Rezaei M,Karam MRA,Rafati S,Bouzari S,Oloomi M

更新日期：2020-09-26 00:00:00

abstract：:The conformational state of biliproteins can be determined by optical properties of the covalently linked chromophores. Recently determined crystal structure of truncated form of α-subunit of cyanobacterial phycoerythrin (αC-PE) from Phormidium tenue provides a new insight into the structure-function relationship of α...

journal_title：Journal of biomolecular structure & dynamics

authors： Anwer K,Sonani R,Madamwar D,Singh P,Khan F,Bisetty K,Ahmad F,Hassan MI

更新日期：2015-01-01 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：:Calcium/calmodulin-dependent protein kinase IV (CaMKIV) is a multifunctional enzyme which belongs to the Ser/Thr kinase family. CaMKIV plays important role in varieties of biological processes such as gene expression regulation, memory consolidation, bone growth, T-cell maturation, sperm motility, regulation of microt...

journal_title：Journal of biomolecular structure & dynamics

authors： Naz H,Shahbaaz M,Haque MA,Bisetty K,Islam A,Ahmad F,Hassan MI

更新日期：2017-02-01 00:00:00

abstract：:Proton ENDOR has been observed from frozen solutions (ca. 38K degrees) of copper meso-(4-N-tetra-methylpyridyl)porphyrin (CuTMpyP(4)) complexed with Salmon sperm DNA in water and D2O. Lines from exchangeable protons of the DNA bases have been observed in these ENDOR spectra. Analyses of these ENDOR data show that the ...

journal_title：Journal of biomolecular structure & dynamics

authors： Greiner SP,Kreilick RW,Marzilli LG

更新日期：1992-04-01 00:00:00

abstract：:Cell-division protein kinases (CDKs) are gorgeous examples of targets for the helpful treatment of cancer by using multi-target inhibitors. Specifically, targeting cell-division protein kinase1/cyclin B (CDK1/Cyclin B), cell-division protein kinase 2/cyclin A (CDK2/Cyclin A) and cell-division protein kinase 4/cyclin D...

journal_title：Journal of biomolecular structure & dynamics

authors： Al-Khafaji K,Taskin Tok T

更新日期：2020-03-24 00:00:00

abstract：:Understanding, at the molecular level, the effect of AMPs on biological membranes is of crucial importance given the increasing number of multidrug-resistant bacteria. Being part of an ancient type of innate immunity system, AMPs have emerged as a potential solution for which bacteria have not developed resistance. Tr...

journal_title：Journal of biomolecular structure & dynamics

authors： Velasco-Bolom JL,Garduño-Juárez R

更新日期：2021-01-05 00:00:00

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

journal_title：Journal of biomolecular structure & dynamics

authors： Kargatov AM,Efimov AV

更新日期：2020-03-01 00:00:00

abstract：:Rho-associated protein kinases (ROCKs) are a member of the serine/threonine protein kinase family and potential therapeutic target for various diseases. This enzyme has two isoforms, Rho-associated protein kinase I (ROCKI) and Rho-associated protein kinase II (ROCKII). They share an overall 65% homology in all amino a...

journal_title：Journal of biomolecular structure & dynamics

authors： Bayel Secinti B,Tatar G,Taskin Tok T

更新日期：2019-06-01 00:00:00

abstract：:The small ubiquitin-like modifier (SUMO) proteins are a kind of proteins that can be attached to a series of proteins. The sumoylation of protein is an important posttranslational modification. Thus, the prediction of the sumoylation site of a given protein is significant. Here we employed a combined method to perform...

journal_title：Journal of biomolecular structure & dynamics

authors： Cai Y,He J,Lu L

更新日期：2011-04-01 00:00:00

abstract：:Cancer, being among the most serious diseases, causes many deaths every year. Many investigators have devoted themselves to designing effective treatments for this disease. Cancer always involves abnormal cell growth with the potential to invade or spread to other parts of the body. In contrast, tumor suppressor genes...

journal_title：Journal of biomolecular structure & dynamics

authors： Chen L,Yang J,Huang T,Kong X,Lu L,Cai YD

更新日期：2016-01-01 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：:Phytoestrogens are dietary estrogens having similar structure as of estrogen. Some of these phytoestrogens are androgen receptor (AR) antagonists and exhibit preventive role in the prostate cancer. However, in androgen-independent prostate cancer (AIPC) the ARs were mutated (T877A, W741L, F876L, etc.) and these mutant...

journal_title：Journal of biomolecular structure & dynamics

authors： Selvaraj D,Muthu S,Kotha S,Siddamsetty RS,Andavar S,Jayaraman S

更新日期：2021-02-01 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：:Pre-mRNA splicing is one of the most complex and intricate processes in eukaryotic cell biology. Over the past decade, my laboratory has been interested in determining the structures of RNA components of the spliceosome, and in investigating how the structure, stability and dynamics of these RNA components are perturb...

journal_title：Journal of biomolecular structure & dynamics

authors： Gmeiner WH

更新日期：2002-04-01 00:00:00

abstract：:The location, orientation and dynamics of a thiazole-containing analogue of distamycin 1 bound to the decadeoxyribonucleotide d-[CGCAATTGCG]2 have been studied by non-exchangable and imino proton NMR resonances of the 1:1 complex. Using NOE difference, COSY and NOESY experiments, lexitropsin (1) was located in the min...

journal_title：Journal of biomolecular structure & dynamics

authors： Kumar S,Bathini Y,Joseph T,Pon RT,Lown JW

更新日期：1991-08-01 00:00:00

abstract：:Room temperature Raman and infrared (IR) spectra of crystalline adenosine at pressures between 1 atm and 10 GPa are reported. Vibrational modes were identified through assignments in the literature. Many modes were found to increase in frequency with pressure; however, some irregularities were observed. Discontinuitie...

journal_title：Journal of biomolecular structure & dynamics

authors： Martin KC,Pinnick DA,Lee SA,Anderson A,Smith W,Griffey RH,Mohan V

更新日期：1999-06-01 00:00:00

abstract：:Geometry optimizations and energy calculations have been carried out via molecular orbital methods at the density functional B3LYP/LANL2DZ level on the molecules PO3-, OPO3(3-), HOPO3(2-), CH3OPO3(2-), H(CH3OPO3)-, O(PO3)2(4-), HO(PO3)2(3-), CH2(PO3)2(4-), (CH3OPO2)O(PO3)3-, O(PO3)3(5-), HO(PO3)3(4-), (PO3)3(3-), (CH3...

journal_title：Journal of biomolecular structure & dynamics

authors： Cini R,Chindamo D,Catenaccio M,Lorenzini S,Marcolongo R

更新日期：2000-08-01 00:00:00

abstract：:The aim of the present study focuses on the molecular docking approach to screen alternative drug that can regulate the hyperglycemia by down-regulating α-glucosidase and α-amylase activity using phenolic compounds: tannic acid (L1), catechin (L2), gallic acid (L3), quercetin (L5) and epicatechin (L6). L1 gives the be...

journal_title：Journal of biomolecular structure & dynamics

authors： Abdelli I,Benariba N,Adjdir S,Fekhikher Z,Daoud I,Terki M,Benramdane H,Ghalem S

更新日期：2020-02-10 00:00:00

abstract：:A potential anti-Human Immunodeficiency Virus (HIV) agent with novel mode of action is urgently needed to fight against drug resistance HIV. The HIV capsid protein is important for both late and early stages of the viral replication cycle and emerged as a promising target for the developing of small molecule inhibitor...

journal_title：Journal of biomolecular structure & dynamics

authors： Bhole RP,Bonde CG,Bonde SC,Chikhale RV,Wavhale RD

更新日期：2021-02-01 00:00:00

abstract：:Monte Carlo computer simulations were performed on dilute aqueous solutions of thymine, cytosine, uracil, adenine, guanine, the dimethyl phosphate anion in the gauche-gauche conformation and a ribose and deoxyribose derivative. The aqueous hydration of each molecule was analysed in terms of quasi-component distributio...

journal_title：Journal of biomolecular structure & dynamics

authors： Beveridge DL,Maye PV,Jayaram B,Ravishanker G,Mezei M

更新日期：1984-10-01 00:00:00

abstract：:Melanoma is a malignant cancer of the skin associated with a high mortality. Early medical diagnosis and surgical intervention are essential for the treatment of melanoma. The use of plant-based compounds is an important strategy for the prevention and treatment of different types of cancers. Curcumin is a promising n...

journal_title：Journal of biomolecular structure & dynamics

authors： Ghazaeian M,Khorsandi K,Hosseinzadeh R,Naderi A,Abrahamse H

更新日期：2020-08-07 00:00:00

abstract：:In this work, we integrate a non-linear signal analysis method, recurrence quantification analysis (RQA), with the well-known machine-learning algorithm, support vector machines for the binary classification of protein sequences. Two different classification problems were selected, discriminating between aggregating a...

journal_title：Journal of biomolecular structure & dynamics

authors： Mitra J,Mundra P,Kulkarni BD,Jayaraman VK

更新日期：2007-12-01 00:00:00

abstract：:We have examined the conformational energetics of the eight most commonly occurring nucleosides--A, U, G, C, dA, dT, dG, dC--as monitored by a semi-empirical energy force field. These are the first reported calculations to completely explore the entire conformational spaces available to all eight major nucleosides usi...

journal_title：Journal of biomolecular structure & dynamics

authors： Pearlman DA,Kim SH

更新日期：1985-08-01 00:00:00

abstract：:TATA-box binding protein (TBP) in a monomeric form and the complexes it forms with DNA have been elucidated with molecular dynamics simulations. Large TBP domain motions (bend and twist) are detected in the monomer as well as in the DNA complexes; these motions can be important for TBP binding of DNA. TBP interacts wi...

journal_title：Journal of biomolecular structure & dynamics

authors： Miaskiewicz K,Ornstein RL

更新日期：1996-02-01 00:00:00

abstract：:The algorithms of the analysis of R-looped DNA molecules from electron micrographs are presented. We propose a two-dimensional R-loop distribution map with abscissa and ordinate axes corresponding to the positions of the left and right ends of the loop respectively. A transcription analysis of the hybrid plasmid pSCV1...

journal_title：Journal of biomolecular structure & dynamics

authors： Golovanov EuI,Kalambet YuA,Auezova LJ,Alexandrov AA

更新日期：1986-06-01 00:00:00

abstract：:Abstract Using high frequency antiphase NMR spectroscopy and computer simulations of the antiphase spectra, we studied the equlibria in the sugar conformations in the DNA duplex 11-mer containing the AAA tract surrounded by cytosines. We demonstrate that at the 3'-end of the A-tract, the sugar switches from the comm...

journal_title：Journal of biomolecular structure & dynamics

authors： Kamath S,Sarma MH,Zhurkin VB,Turner CJ,Sarma RH

更新日期：2000-01-01 00:00:00

abstract：:Two aminobenzoic acid derivatives DAB-0 and DAB-1 showed distinct biological properties on murine bladder cancer (BCa) cell line MB49-I. In contrast to DAB-1, DAB-0 does not possess any anti-inflammatory activity and is less toxic. Furthermore, DAB-0 does not interfere with INFγ-induced STAT1 activation and TNFα-induc...

journal_title：Journal of biomolecular structure & dynamics

authors： Chanphai P,Cloutier F,Oufqir Y,Leclerc MF,Eiján AM,Reyes-Moreno C,Bérubé G,Tajmir-Riahi HA

更新日期：2021-01-01 00:00:00