Biblio
A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase.,
, Angew Chem Int Ed Engl, 2015 Aug 17, Volume 54, p.9898-902, (2015)
Identification of risk loci for Crohn’s disease phenotypes using a genome-wide association study,
, Gastroenterology, 2015 Apr, Volume 148, p.794-805, (2015)
BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows,
, Nature Scientific Data, 09/2019, Volume 6, Issue 1, p.169, (2019)
Exploring the Complete Mutational Space of the LDL receptor LA5 Domain Using Molecular Dynamics: Linking SNPs with Disease Phenotypes in Familial Hypercholesterolemia,
, Human Molecular Genetics, (2016)
Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2,
, Chem Catalysis, 05/2022, Volume 2, Issue 5, p.1099, (2022)
An artificial DNAzyme RNA ligase shows a reaction mechanism resembling that of cellular polymerases,
, Nature Catalysis, 06/2019, Volume 2, Issue 6, p.544 - 552, (2019)
A synthetic genetic polymer with an uncharged backbone chemistry based on alkyl phosphonate nucleic acids,
, Nature Chemistry, 04/2019, (2019)
Structure and properties of DNA in apolar solvents,
, J Phys Chem B, 2014 Jul 24, Volume 118, p.8540-8, (2014)
Structure of triplex DNA in the gas phase.,
, J Am Chem Soc, 2012 Apr 18, Volume 134, p.6596-606, (2012)
Structure and Dynamics of Oligonucleotides in the Gas Phase,
, Angewandte Chemie International Edition, 01/2015, Volume 54, p.467–471, (2015)
Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions,
, Journal of Chemical Information and Modeling, 04/2017, Volume 57, Issue 4, p.846 - 863, (2017)
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions,
, Bioinformatics, 2019, Volume 35, Issue 19, p.3836 - 3838, (2019)
Genome-Wide Pathway Analysis Identifies Genetic Pathways Associated with Psoriasis.,
, J Invest Dermatol, 2016 Mar, Volume 136, Issue 3, p.593-602, (2016)
Triplex formation using oligonucleotide clamps carrying 8-aminopurines.,
, Nucleosides Nucleotides Nucleic Acids, 2007, Volume 26, p.979-83, (2007)
Antiparallel triple helices. Structural characteristics and stabilization by 8-amino derivatives.,
, J Am Chem Soc, 2003 Dec 24, Volume 125, p.16127-38, (2003)
Structural properties of g,t-parallel duplexes.,
, J Nucleic Acids, 2010, Volume 2010, (2010)
Specific loop modifications of the thrombin-binding aptamer trigger the formation of parallel structures.,
, FEBS J, 2014 Feb, Volume 281, p.1085-99, (2014)
Properties of triple helices formed by parallel-stranded hairpins containing 8-aminopurines.,
, Nucleic Acids Res, 2002 Jun 15, Volume 30, p.2609-19, (2002)
Structural analysis of an equilibrium folding intermediate in the apoflavodoxin native ensemble by small-angle X-ray scattering.,
, J Mol Biol, 2011 Mar 4, Volume 406, p.604-19, (2011)
Modulation of the helical properties of DNA: next-to-nearest neighbour effects and beyond,
, 01/2019, (2019)
Allosterism and signal transfer in DNA,
, Nucleic Acids Research, 2018/09/06, Volume 46, Issue 15, p.7554 - 7565, (2018)
The Role of Unconventional Hydrogen Bonds in Determining BII Propensities in B-DNA,
, The Journal of Physical Chemistry Letters, 01/01/2017, Volume 8, p.21 - 28, (2017)
Characterization of the impact of alternative splicing on protein dynamics: the cases of glutathione S-transferase and ectodysplasin-A isoforms.,
, Proteins, 2012 Aug, Volume 80, p.2235-49, (2012)
Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins,
, PLoS ONE, 2015/03/27, Volume 10, p.e0119978 -, (2015)
DNAffinity: a machine-learning approach to predict DNA binding affinities of transcription factors,
, Nucleic Acids Res, 09/2022, Volume 50, Issue 16, (2022)
Deciphering the mechanical code of the genome and epigenome,
, Nat Struct Mol Biol, 12/2022, Volume 29, Issue 12, p.1178 - 1187, (2022)
Sequence-Dependent Properties of the RNA Duplex,
, Journal of Chemical Information and Modeling, 08/2023, Volume 63, Issue 16, p.5259 - 5271, (2023)
Structural mechanics of DNA wrapping in the nucleosome.,
, J Mol Biol, 2010 Feb 19, Volume 396, p.264-79, (2010)
A commentary on the ABC consortium and its impact on the development of mesoscopic models of DNA,
, Biophysical Reviews, 04/2024, (2024)
Structure-based identification of new high-affinity nucleosome binding sequences.,
, J Mol Biol, 2012 Jun 29, Volume 420, p.8-16, (2012)
How B-DNA Dynamics Decipher Sequence-Selective Protein Recognition,
, Journal of Molecular Biology, 07/2019, (2019)
The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function,
, PLOS Computational Biology, 11/2021, Volume 17, Issue 11, p.e1009547 - , (2021)
BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations,
, Nucleic Acids Res, 05/2022, Volume 50, Issue W1, p.W107, (2022)
3dRS, a Web-Based Tool to Share Interactive Representations of 3D Biomolecular Structures and Molecular Dynamics Trajectories,
, Frontiers in Molecular Biosciences, 08/2021, Volume 8, p.795, (2021)
BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools,
, Bioinformatics, 05/2022, Volume 38, Issue 12, p.3303, (2022)
A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort,
, Nucleic Acids Res, 04/2024, Volume 52, Issue D1, p.D393 - D403, (2024)
Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair.,
, RNA, 2002 May, Volume 8, p.659-70, (2002)
Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N.,
, Proteins, 2006 Aug 1, Volume 64, p.457-64, (2006)
Solvation enthalpies of neutral solutes in water and octanol,
, Theoretical Chemistry Accounts, 2009/05/01, Volume 123, p.11-20, (2009)
Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases.,
, J Phys Chem A, 2011 Oct 20, Volume 115, p.11344-54, (2011)
Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces.,
, J Am Chem Soc, 2002 Oct 30, Volume 124, p.12796-805, (2002)
Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution.,
, Chemistry, 2007, Volume 13, p.1108-16, (2007)
Unique tautomeric properties of isoguanine.,
, J Am Chem Soc, 2004 Jan 14, Volume 126, p.154-64, (2004)
Impact of DNA methylation on 3D genome structure,
, Nature Communications, 05/2021, Volume 12, Issue 1, p.3243, (2021)
Nucleosome Dynamics: a new tool for the dynamic analysis of nucleosome positioning,
, Nucleic Acids Research, 08/2019, (2019)
Glutaryl-CoA dehydrogenase deficiency in Spain: evidence of two groups of patients, genetically, and biochemically distinct.,
, Pediatr Res, 2000 Sep, Volume 48, p.315-22, (2000)
Adenovirus-mediated wt-p16 reintroduction induces cell cycle arrest or apoptosis in pancreatic cancer.,
, Cancer Gene Ther, 2001 Oct, Volume 8, p.740-50, (2001)
FlexServ: an integrated tool for the analysis of protein flexibility.,
, Bioinformatics, 2009 Jul 1, Volume 25, p.1709-10, (2009)
Exploring early stages of the chemical unfolding of proteins at the proteome scale.,
, PLoS Computational Biology, 2013/00/01, Volume 9, p.e1003393, (2013)
Toward an atomistic description of the urea-denatured state of proteins.,
, Proc Natl Acad Sci U S A, 2013 Apr 9, Volume 110, p.5933-8, (2013)