Biblio
] DNA-triplex stabilizing properties of 8-aminoguanine,
, Nucleic Acids Research, Volume 28, p.4531-4539, (2000)
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)
Misincorporation of 2'-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations,
, Nucleic Acids Research, Volume 28, p.4873-4883, (2000)
Molecular Dynamics Study of Oligonucleotides Containing Difluorotoluene,
, Journal of the American Chemical Society, Volume 122, p.6891-6899, (2000)
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems.,
, Chem Rev, 2000 Nov 8, Volume 100, p.4187-4226, (2000)
Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.,
, Proteins, 2001 Dec 1, Volume 45, p.428-37, (2001)
Cooperativity in Drug-DNA Recognition: A Molecular Dynamics Study,
, Journal of the American Chemical Society, 2001/12/01, Volume 123, Issue 50, p.12658 - 12663, (2001)
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)
Solution structure of a DNA duplex with a chiral alkyl phosphonate moiety,
, Nucleic Acids Research, Volume 29, p.2973-2985, (2001)
Theoretical study of the mechanisms of substrate recognition by catalase.,
, J Am Chem Soc, 2001 Oct 3, Volume 123, p.9665-72, (2001)
Characterization of disease-associated single amino acid polymorphisms in terms of sequence and structure properties.,
, J Mol Biol, 2002 Jan 25, Volume 315, p.771-86, (2002)
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study.,
, J Comput Aided Mol Des, 2002 Aug-Sep, Volume 16, p.569-83, (2002)
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)
Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index.,
, J Comput Chem, 2002 Apr 15, Volume 23, p.554-63, (2002)
Ligand-induced changes in the binding sites of proteins.,
, Bioinformatics, 2002 Jul, Volume 18, p.939-48, (2002)
Properties of triple helices formed by parallel-stranded hairpins containing 8-aminopurines.,
, Nucleic Acids Res, 2002 Jun 15, Volume 30, p.2609-19, (2002)
Theoretical study of alkyl-pi and aryl-pi interactions. Reconciling theory and experiment.,
, J Org Chem, 2002 Oct 4, Volume 67, p.7057-65, (2002)
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)
Antiparallel triple helices. Structural characteristics and stabilization by 8-amino derivatives.,
, J Am Chem Soc, 2003 Dec 24, Volume 125, p.16127-38, (2003)
Continuum and discrete calculation of fractional contributions to solvation free energy.,
, J Comput Chem, 2003 Oct, Volume 24, p.1610-23, (2003)
Electrostatic component of solvation: comparison of SCRF continuum models.,
, J Comput Chem, 2003 Feb, Volume 24, p.284-97, (2003)
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)
Four-stranded DNA structure stabilized by a novel G:C:A:T tetrad.,
, J Am Chem Soc, 2003 May 14, Volume 125, p.5654-62, (2003)
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation.,
, J Org Chem, 2003 Jun 13, Volume 68, p.4663-73, (2003)
The structure and dynamics of DNA in the gas phase.,
, J Am Chem Soc, 2003 Jul 2, Volume 125, p.8007-14, (2003)
Theoretical methods for the simulation of nucleic acids.,
, Chem Soc Rev, 2003 Nov, Volume 32, p.350-64, (2003)
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?,
, J Med Chem, 2003 Apr 10, Volume 46, p.1372-82, (2003)
Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex.,
, J Am Chem Soc, 2003 Nov 26, Volume 125, p.14603-12, (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)
Alternative splicing mechanisms for the modulation of protein function: conservation between human and other species.,
, J Mol Biol, 2004 Jan 9, Volume 335, p.495-502, (2004)
Effect of bulky lesions on DNA: solution structure of a DNA duplex containing a cholesterol adduct.,
, J Biol Chem, 2004 Jun 4, Volume 279, p.24552-60, (2004)
Exploring the binding mode of semicarbazide-sensitive amine oxidase/VAP-1: identification of novel substrates with insulin-like activity.,
, J Med Chem, 2004 Sep 23, Volume 47, p.4865-74, (2004)
Exploring the counterion atmosphere around DNA: what can be learned from molecular dynamics simulations?,
, Biophys J, 2004 Aug, Volume 87, p.800-11, (2004)
Functional and structural conservation of CBS domains from CLC chloride channels.,
, J Physiol, 2004 Jun 1, Volume 557, p.363-78, (2004)
Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?,
, Proteins, 2004 Nov 15, Volume 57, p.458-67, (2004)
Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer’s disease.,
, Curr Pharm Des, 2004, Volume 10, p.3131-40, (2004)
The relative flexibility of B-DNA and A-RNA duplexes: database analysis.,
, Nucleic Acids Res, 2004, Volume 32, p.6144-51, (2004)
Relative flexibility of DNA and RNA: a molecular dynamics study.,
, J Mol Biol, 2004 Oct 22, Volume 343, p.627-38, (2004)
Theoretical study of the guanine –> 6-thioguanine substitution in duplexes, triplexes, and tetraplexes.,
, J Am Chem Soc, 2004 Nov 10, Volume 126, p.14642-50, (2004)
Triplex-forming oligonucleotide target sequences in the human genome.,
, Nucleic Acids Res, 2004, Volume 32, p.354-60, (2004)
Unconventional interactions between water and heterocyclic nitrogens in protein structures.,
, Proteins, 2004 Oct 1, Volume 57, p.1-8, (2004)
Unique tautomeric properties of isoguanine.,
, J Am Chem Soc, 2004 Jan 14, Volume 126, p.154-64, (2004)
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study.,
, Chemistry, 2005 Aug 19, Volume 11, p.5062-6, (2005)
Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer’s disease.,
, J Med Chem, 2005 Nov 17, Volume 48, p.7223-33, (2005)
Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient.,
, J Comput Aided Mol Des, 2005 Jun, Volume 19, p.401-19, (2005)
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)
Nature of minor-groove binders-DNA complexes in the gas phase.,
, J Am Chem Soc, 2005 Aug 24, Volume 127, p.11690-8, (2005)
Partition of protein solvation into group contributions from molecular dynamics simulations.,
, Proteins, 2005 Jan 1, Volume 58, p.101-9, (2005)
PMUT: a web-based tool for the annotation of pathological mutations on proteins.,
, Bioinformatics, 2005 Jul 15, Volume 21, p.3176-8, (2005)
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)