Abstract:
:The accurate calculation of protein/nucleic acid-ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force fields, small molecule parameterization remains an open problem due to the magnitude of the chemical space; the most critical issue is the estimation of a balanced set of atomic charges with the ability to reproduce experimental properties. The LigParGen web server provides an intuitive interface for generating OPLS-AA/1.14*CM1A(-LBCC) force field parameters for organic ligands, in the formats of commonly used molecular dynamics and Monte Carlo simulation packages. This server has high value for researchers interested in studying any phenomena based on intermolecular interactions with ligands via molecular mechanics simulations. It is free and open to all at jorgensenresearch.com/ligpargen, and has no login requirements.
journal_name
Nucleic Acids Resjournal_title
Nucleic acids researchauthors
Dodda LS,Cabeza de Vaca I,Tirado-Rives J,Jorgensen WLdoi
10.1093/nar/gkx312subject
Has Abstractpub_date
2017-07-03 00:00:00pages
W331-W336issue
W1eissn
0305-1048issn
1362-4962pii
3747780journal_volume
45pub_type
杂志文章abstract::Reverse transcription of HIV-1 RNA is initiated from the 3' end of a tRNA3Lys molecule annealed to the primer binding site (PBS). An additional interaction between the anticodon loop of tRNA3Lys and a viral A-rich loop is required for efficient initiation of reverse transcription of the HIV-1 MAL isolate. In the HIV-1...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkg754
更新日期:2003-10-01 00:00:00
abstract::MicroArray Gene expression and Network Evaluation Toolkit (MAGNET) is a web-based application that provides tools to generate and score both protein-protein interaction networks and coexpression networks. MAGNET integrates user-provided experimental measurements with high-throughput proteomic datasets, generating weig...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gks526
更新日期:2012-07-01 00:00:00
abstract::The interaction of several synthetic analogues of d-ApA with Poly U and Poly dT was examined to explore the effects of substituents at phosphorus on binding properties of oligonucleotides. These analogues contained a bulky, lipophilic group (2,2,2-trichloroethoxy or 2,2,2-trichloro-1,1-dimethylethoxy) a small, uncharg...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/14.8.3487
更新日期:1986-04-25 00:00:00
abstract::We described here an approach for mapping proteins on any sequence of genomic DNA. UV-induced DNA-protein crosslinking within whole cells and the 'protein image' hybridization technique (1) were applied to test the proteins bound to different regions of the D. melanogaster hsp-70 gene. The histone H1-DNA association w...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/21.4.1031
更新日期:1993-02-25 00:00:00
abstract::Bacteria adapt to changes in their environment via differential gene expression mediated by DNA binding transcriptional regulators. The PRODORIC2 database hosts one of the largest collections of DNA binding sites for prokaryotic transcription factors. It is the result of the thoroughly redesigned PRODORIC database. PR...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkx1091
更新日期:2018-01-04 00:00:00
abstract::We report the use of MonoQ FPLC (Fast Protein Liquid Chromatography) for the rapid purification of a novel Type II restriction endonuclease PmaCI, from Pseudomonas maltophila, which recognises the sequence 5'-CAC decreases GTG-3'. The resulting enzyme is free of other nucleases to a level suitable for its characterisa...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/14.3.1293
更新日期:1986-02-11 00:00:00
abstract::We attempted to use the polymerase chain reaction (PCR) to monitor in vitro recombination in a plasmid containing directly repeated sequences. Some of the plasmid preparations which had not been exposed to recombination conditions were however found to behave in the PCR test as if they had undergone homologous recombi...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/19.9.2423
更新日期:1991-05-11 00:00:00
abstract::TIAR and HuR are mRNA-binding proteins that play important roles in the regulation of translation. They both possess three RNA recognition motifs (RRMs) and bind to AU-rich elements (AREs), with seemingly overlapping specificity. Here we show using SPR that TIAR and HuR bind to both U-rich and AU-rich RNA in the nanom...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkq837
更新日期:2011-02-01 00:00:00
abstract::Predictably regulating protein expression levels to improve recombinant protein production has become an important tool, but is still rarely applied to engineer mammalian cells. We therefore sought to set-up an easy-to-implement toolbox to facilitate fast and reliable regulation of protein expression in mammalian cell...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkaa847
更新日期:2020-11-18 00:00:00
abstract::We report the synthesis of new phosphoramidite building blocks and their use for the modification of oligonucleotides with hydrazides. The reaction of these hydrazide oligonucleotides with active esters and aldehydes is demonstrated for solution conjugation and immobilization. Compared with the established amino modif...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkf594
更新日期:2002-11-01 00:00:00
abstract::The functionalisation of oligodeoxynucleotides and oligoribonucleotides by incorporation of 2'-amido-2'-deoxyribonucleosides, possibly containing a reporter group via the 2'-amido bond, was examined. Therefore 2'-acetamido-ribonucleosides containing a small methyl group at the 2'-amido bond were synthesized as model c...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/23.1.51
更新日期:1995-01-11 00:00:00
abstract::The human beta-globin LCR plays a key role in the transcriptional regulation of the beta-globin locus and comprises four erythroid specific DNase I hypersensitive sites, designated 5'HS1-4. We have now isolated genomic clones containing 5'HS3 and 5'HS4 of the mouse beta-globin LCR. 5'HS3 and 5'HS4 are located 15 kb an...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/20.21.5797
更新日期:1992-11-11 00:00:00
abstract::Four phage clones which hybridize with U1 small nuclear RNA were obtained from a rat gene library. Two clones contain a presumed pseudogene. A third clone includes two gene candidates that are co-linear with the rat U1-RNA, 3.6kb apart and in the opposite orientation. The two genes are surrounded by identical sequence...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/11.6.1791
更新日期:1983-03-25 00:00:00
abstract::Engineered nucleases, which incise the genome at predetermined sites, have a number of laboratory and clinical applications. There is, however, a need for better methods for controlled intracellular delivery of nucleases. Here, we demonstrate a method for ligand-mediated delivery of zinc finger nucleases (ZFN) protein...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkt710
更新日期:2013-10-01 00:00:00
abstract::The Moloney murine leukemia virus (MLV) is a prototype gammaretrovirus requiring nuclear disassembly before DNA integration. In the nucleus, integration site selection towards promoter/enhancer elements is mediated by the host factor bromo- and extraterminal domain (BET) proteins (bromodomain (Brd) proteins 2, 3 and 4...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gky1157
更新日期:2019-02-20 00:00:00
abstract::TERC is an RNA component of telomerase. However, TERC is also ubiquitously expressed in most human terminally differentiated cells, which don't have telomerase activity. The function of TERC in these cells is largely unknown. Here, we report that TERC enhances the expression and secretion of inflammatory cytokines by ...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkz584
更新日期:2019-09-05 00:00:00
abstract::Comparative structural studies of ribosomes from various organisms keep offering exciting insights on how species-specific or environment-related structural features of ribosomes may impact translation specificity and its regulation. Although the importance of such features may be less obvious within more closely rela...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkw933
更新日期:2016-12-01 00:00:00
abstract::The sarcomeric myosin gene, Myh7b, encodes an intronic microRNA, miR-499, which regulates cardiac and skeletal muscle biology, yet little is known about its transcriptional regulation. To identify the transcription factors involved in regulating Myh7b/miR-499 gene expression, we have mapped the transcriptional start s...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gks466
更新日期:2012-08-01 00:00:00
abstract::Transcription of ribosomal RNA genes is generally accepted to correlate with cell growth. Using primary cultures of adult bovine aortic endothelial (ABAE) cells, we have shown that transcription of rDNA in confluent cells falls to 5% of the transcription level in growing cells. Protein kinase NII appears to be a limit...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/17.16.6625
更新日期:1989-08-25 00:00:00
abstract::A 5',7-methylguanosine cap is a quintessential feature of RNA polymerase II-transcribed RNAs, and a textbook aspect of co-transcriptional RNA processing. The cap is bound by the cap-binding complex (CBC), canonically consisting of nuclear cap-binding proteins 1 and 2 (NCBP1/2). Interest in the CBC has recently renewed...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkaa743
更新日期:2020-10-09 00:00:00
abstract::Adenosine-to-inosine (A-to-I) RNA editing is a common post transcriptional modification. It has a critical role in protecting against false activation of innate immunity by endogenous double stranded RNAs and has been associated with various regulatory processes and diseases such as autoimmune and cardiovascular disea...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkaa305
更新日期:2020-06-19 00:00:00
abstract::Inosine was prepared (15% yield) by treatment of 5-amino-1-beta-D-ribofuranosyl-4-imidazolecarboxamide (AICA-riboside) with chloroform in the presence of sodium methoxide. This ring closure can be reasonably explained by assuming the formation of dichlorocarbene from chloroform and alkali. Carbon tetrachloride or hexa...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/3.1.231
更新日期:1976-01-01 00:00:00
abstract::Transcription factor IIIA (TFIIIA) is specifically required for transcription of 5S rRNA genes and is the archetypal C2H2 zinc finger protein. All known vertebrate TFIIIAs have a similar organization: nine zinc fingers, followed by a C-terminal domain of unknown structure. The zinc fingers of Saccharomyces cerevisiae ...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkf385
更新日期:2002-07-01 00:00:00
abstract::NRPS-PKS is web-based software for analysing large multi-enzymatic, multi-domain megasynthases that are involved in the biosynthesis of pharmaceutically important natural products such as cyclosporin, rifamycin and erythromycin. NRPS-PKS has been developed based on a comprehensive analysis of the sequence and structur...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkh359
更新日期:2004-07-01 00:00:00
abstract::We have used heteroduplex analysis to investigate the sequences surrounding the germline C gamma 1 and C gamma 3 genes, and to compare them with those surrounding the C mu gene. We detected an inverted pseudogene 5' to the C gamma 3 gene and 50-65% homologous to it. A 400 bp region of the C gamma 1 and C gamma 3 3' fl...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/8.23.5579
更新日期:1980-12-11 00:00:00
abstract::Enzymes that form transient DNA-protein covalent complexes are targets for several potent classes of drugs used to treat infectious disease and cancer, making it important to establish robust and rapid procedures for analysis of these complexes. We report a method for isolation of DNA-protein adducts and their identif...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gku490
更新日期:2014-07-01 00:00:00
abstract::Protein domains are subunits of proteins that recur throughout the protein world. There are many definitions attempting to capture the essence of a protein domain, and several systems that identify protein domains and classify them into families. EVEREST, recently described in Portugaly et al. (2006) BMC Bioinformatic...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkl850
更新日期:2007-01-01 00:00:00
abstract::The EcoCyc database describes the genome and gene products of Escherichia coli, its metabolic and signal-transduction pathways, and its tRNAs. The database describes 4391 genes of E.coli, 695 enzymes encoded by a subset of these genes, 904 metabolic reactions that occur in E.coli, and the organization of these reactio...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/27.1.55
更新日期:1999-01-01 00:00:00
abstract::We have determined the nucleotide sequence at the 3' end of the vesicular stomatitis virus (VSV) polymerase or L gene and compared it to that obtained from a defective interfering particle (DI) RNA generated by this virus. The latter (DI 0.50) contains a large internal deletion within this gene. The deletion begins ex...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/10.21.6919
更新日期:1982-11-11 00:00:00
abstract::The transcriptional shift from repression to activation of target genes is crucial for the fidelity of Notch responses through incompletely understood mechanisms that likely involve chromatin-based control. To activate silenced genes, repressive chromatin marks are removed and active marks must be acquired. Histone H3...
journal_title:Nucleic acids research
pub_type: 杂志文章
doi:10.1093/nar/gkw105
更新日期:2016-06-02 00:00:00