Biblio
Unveiling case-control relationships in designing a simple and powerful method for detecting gene-gene interactions.,
, Genet Epidemiol, 2012 Nov, Volume 36, p.710-6, (2012)
GRID-MD-A tool for massive simulation of protein channels.,
, Proteins, 2008 Feb 15, Volume 70, p.892-9, (2008)
Modulation of drug cytotoxicity by reintroduction of wild-type p53 gene (Ad5CMV-p53) in human pancreatic cancer.,
, Cancer Gene Ther, 2000 Apr, Volume 7, p.545-56, (2000)
Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors.,
, ChemMedChem, 2009 May, Volume 4, p.866-76, (2009)
DNA structure directs positioning of the mitochondrial genome packaging protein Abf2p,
, Nucleic Acids Research, 11/2016, (2016)
Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design,
, Journal of Chemical Theory and Computation, 2012/00/10, Volume 8, p.2204 - 2214, (2012)
Probing allosteric regulations with coevolution-driven molecular simulations,
, Science advances, 10/2021, Volume 7, Issue 37, p.eabj0786 - eabj0786, (2021)
Predicting the limit of intramolecular H-Bonding with classical molecular dynamics,
, Angewandte Chemie International Edition, 01/2019, (2019)
Chromatin Unfolding by Epigenetic Modifications Explained by Dramatic Impairment of Internucleosome Interactions: A Multiscale Computational Study,
, Journal of the American Chemical Society, 2015/08/19, Volume 137, Issue 32, p.10205 - 10215, (2015)
PupasView: a visual tool for selecting suitable SNPs, with putative pathological effect in genes, for genotyping purposes.,
, Nucleic Acids Res, 2005 Jul 1, Volume 33, p.W501-5, (2005)
Target flexibility: an emerging consideration in drug discovery and design.,
, J Med Chem, 2008 Oct 23, Volume 51, p.6237-55, (2008)
Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism.,
, J Am Chem Soc, 2005 Mar 30, Volume 127, p.4433-44, (2005)
Molecular Dynamics Study of Oligonucleotides Containing Difluorotoluene,
, Journal of the American Chemical Society, Volume 122, p.6891-6899, (2000)
Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex.,
, J Am Chem Soc, 2003 Nov 26, Volume 125, p.14603-12, (2003)
The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine,
, Nucleic Acids Research, Volume 29, p.2522-2534, (2001)
Theoretical study of the Hoogsteen-Watson-Crick junctions in DNA.,
, Biophys J, 2006 Feb 1, Volume 90, p.1000-8, (2006)
Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives.,
, J Am Chem Soc, 2002 Mar 27, Volume 124, p.3133-42, (2002)
Direct measurement of the dielectric polarization properties of DNA.,
, Proc Natl Acad Sci U S A, 2014 Sep 2, Volume 111, p.E3624-30, (2014)
Mechanism of Structural Tuning of the Hepatitis C Virus Human Cellular Receptor CD81 Large Extracellular Loop,
, Structure, 01/2017, Volume 25, p.53-65, (2017)
DNA specificities modulate the binding of human transcription factor A to mitochondrial DNA control region,
, Nucleic acids research, 09/2019, Volume 47, Issue 12, p.6519 - 6537, (2019)
MST continuum study of the hydration free energies of monovalent ionic species.,
, J Phys Chem B, 2005 Mar 3, Volume 109, p.3565-74, (2005)
Energy decomposition in molecular complexes: implications for the treatment of polarization in molecular simulations.,
, J Comput Chem, 2003 Jul 30, Volume 24, p.1263-75, (2003)
Electrostatic component of solvation: comparison of SCRF continuum models.,
, J Comput Chem, 2003 Feb, Volume 24, p.284-97, (2003)
Transferability of fragmental contributions to the octanol/water partition coefficient: an NDDO-based MST study.,
, J Comput Chem, 2003 Jan 15, Volume 24, p.32-45, (2003)
Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model.,
, J Comput Chem, 2006 Nov 30, Volume 27, p.1769-80, (2006)
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?,
, Biophysical Reviews, 11/2021, (2021)
Density functional theory characterization and descriptive analysis of cisplatin and related compounds,
, Journal of chemical information and modeling, Volume 49, Number 6, p.1407–1419, (2009)
The static and dynamic structural heterogeneities of B-DNA: extending Calladine–Dickerson rules,
, Nucleic Acids Research, 10/2019, (2019)
Long-timescale dynamics of the Drew-Dickerson dodecamer.,
, Nucleic Acids Res, 2016 May 19, Volume 44, p.4052-66, (2016)
Assessing the Accuracy of the SIRAH Force Field to Model DNA at Coarse Grain Level,
, Advances in Bioinformatics and Computational Biology, p.71–81, (2013)
Exploring polymorphisms in B-DNA helical conformations.,
, Nucleic Acids Res, 2012 Nov, Volume 40, p.10668-78, (2012)
A coarse grained model for atomic-detailed DNA simulations with explicit electrostatics,
, Journal of Chemical Theory and Computation, Volume 6, Number 5, p.1711–1725, (2010)
Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations,
, Journal of Chemical Theory and Computation, Volume 4, Number 5, p.740–750, (2008)
How accurate are accurate force-fields for B-DNA?,
, Nucleic Acids Research, 01/2017, Volume 45, Issue 7, p.4217-4230, (2017)
Unraveling the sequence-dependent polymorphic behavior of d(CpG) steps in B-DNA,
, Nucleic Acid Research, 09/2014, (2014)
Modeling, Simulations, and Bioinformatics at the Service of RNA Structure,
, Chem, 10/2019, Volume 5, Issue 1, p.51 - 73, (2019)
Multiscale simulation of DNA,
, Current Opinions in Structural Biology - Theory and simulation • Macromolecular machines 2016, 02/2016, Volume 37, p.29 - 45, (2016)
Small Details Matter: The 2′-Hydroxyl as a Conformational Switch in RNA,
, Journal of the American Chemical Society, 12/2016, Volume 138, Issue 50, p.16355 - 16363, (2016)
Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?,
, Journal of Chemical Theory and Computation, Volume 6, Number 12, p.3793–3807, (2010)
Time averaging of NMR chemical shifts in the MLF peptide in the solid state.,
, J Am Chem Soc, 2010 May 5, Volume 132, p.5993-6000, (2010)
Destabilization of quadruplex DNA by 8-aminoguanine.,
, Chembiochem, 2006 Jan, Volume 7, p.46-8, (2006)
Subcellular localization of the interaction between the human immunodeficiency virus transactivator Tat and the nucleosome assembly protein 1,
, Amino acids, Volume 38, Number 5, p.1583–1593, (2010)
Nucleosome architecture throughout the cell cycle,
, Scientific Reports, 01/2016, Volume 6, p.19729 -, (2016)
Physical properties of naked DNA influence nucleosome positioning and correlate with transcription start and termination sites in yeast.,
, BMC Genomics, 2011, Volume 12, p.489, (2011)
Evidence for transcript networks composed of chimeric RNAs in human cells.,
, PLoS One, 2012, Volume 7, p.e28213, (2012)
Structure, Stiffness and Substates of the Dickerson-Drew Dodecamer.,
, J Chem Theory Comput, 2013, Volume 9, p.707-721, (2013)
Unravelling the hidden DNA structural/physical code provides novel insights on promoter location.,
, Nucleic Acids Res, 2013 Aug, Volume 41, p.7220-30, (2013)
Colibactin DNA-damage signature indicates mutational impact in colorectal cancer,
, Nature Medicine, 07/2020, Volume 26, Issue 7, p.1063 - 1069, (2020)
On the nature of DNA hyperchromic effect.,
, J Phys Chem B, 2013 Jul 25, Volume 117, p.8697-704, (2013)
Effects of local electric fields on the redox free energy of single stranded DNA.,
, Chem Commun (Camb), 2011 Mar 7, Volume 47, p.2646-8, (2011)