Biblio
] Target flexibility: an emerging consideration in drug discovery and design.,
, J Med Chem, 2008 Oct 23, Volume 51, p.6237-55, (2008)
Theoretical analysis of antisense duplexes: determinants of the RNase H susceptibility.,
, J Am Chem Soc, 2008 Mar 19, Volume 130, p.3486-96, (2008)
Towards a molecular dynamics consensus view of B-DNA flexibility.,
, Nucleic Acids Res, 2008 Apr, Volume 36, p.2379-94, (2008)
Binding affinities of oligonucleotides and PNAs containing phenoxazine and G-clamp cytosine analogues are unusually sequence-dependent.,
, Org Lett, 2007 Oct 25, Volume 9, p.4503-6, (2007)
Characterization of compensated mutations in terms of structural and physico-chemical properties.,
, J Mol Biol, 2007 Jan 5, Volume 365, p.249-56, (2007)
A consensus view of protein dynamics.,
, Proc Natl Acad Sci U S A, 2007 Jan 16, Volume 104, p.796-801, (2007)
Determining promoter location based on DNA structure first-principles calculations.,
, Genome Biol, 2007, Volume 8, p.R263, (2007)
Dissection of the recognition properties of p38 MAP kinase. Determination of the binding mode of a new pyridinyl-heterocycle inhibitor family.,
, J Med Chem, 2007 Jan 25, Volume 50, p.283-93, (2007)
Dynamics of B-DNA on the microsecond time scale.,
, J Am Chem Soc, 2007 Nov 28, Volume 129, p.14739-45, (2007)
Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution.,
, Chemistry, 2007, Volume 13, p.1108-16, (2007)
Functional and structural characterization of the first prokaryotic member of the L-amino acid transporter (LAT) family: a model for APC transporters.,
, J Biol Chem, 2007 May 4, Volume 282, p.13270-81, (2007)
A hydrophobic similarity analysis of solvation effects on nucleic acid bases.,
, J Mol Model, 2007 Feb, Volume 13, p.357-65, (2007)
The (in)dependence of alternative splicing and gene duplication.,
, PLoS Comput Biol, 2007 Mar 2, Volume 3, p.e33, (2007)
A procedure for identifying homologous alternative splicing events.,
, BMC Bioinformatics, 2007, Volume 8, p.260, (2007)
Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers.,
, Biophys J, 2007 Jun 1, Volume 92, p.3817-29, (2007)
Screening of inhibitors of porcine dipeptidyl peptidase IV activity in aqueous extracts from marine organisms,
, Enzyme Microb. Technol., Volume 40, Number {3, SI}, {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, p.414-419, (2007)
The structure of human 4F2hc ectodomain provides a model for homodimerization and electrostatic interaction with plasma membrane.,
, J Biol Chem, 2007 Oct 26, Volume 282, p.31444-52, (2007)
Theoretical study of large conformational transitions in DNA: the B<–>A conformational change in water and ethanol/water.,
, Nucleic Acids Res, 2007, Volume 35, p.3330-8, (2007)
Thorough validation of protein normal mode analysis: a comparative study with essential dynamics.,
, Structure, 2007 May, Volume 15, p.565-75, (2007)
Triplex formation using oligonucleotide clamps carrying 8-aminopurines.,
, Nucleosides Nucleotides Nucleic Acids, 2007, Volume 26, p.979-83, (2007)
Benzoderivatives of nucleic acid bases as modified DNA building blocks.,
, J Phys Chem A, 2006 Jan 19, Volume 110, p.510-8, (2006)
Data mining of molecular dynamics trajectories of nucleic acids.,
, J Biomol Struct Dyn, 2006 Feb, Volume 23, p.447-56, (2006)
Destabilization of quadruplex DNA by 8-aminoguanine.,
, Chembiochem, 2006 Jan, Volume 7, p.46-8, (2006)
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)
Essential Dynamics: A Tool for Efficient Trajectory Compression and Management,
, Journal of Chemical Theory and Computation, 2006/03/01, Volume 2, Issue 2, p.251 - 258, (2006)
Exploring the reasons for the large density of triplex-forming oligonucleotide target sequences in the human regulatory regions.,
, BMC Genomics, 2006, Volume 7, p.63, (2006)
A fast method for the determination of fractional contributions to solvation in proteins.,
, Protein Sci, 2006 Nov, Volume 15, p.2525-33, (2006)
G-quadruplexes can maintain their structure in the gas phase.,
, J Am Chem Soc, 2006 Mar 22, Volume 128, p.3608-19, (2006)
Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N.,
, Proteins, 2006 Aug 1, Volume 64, p.457-64, (2006)
Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives.,
, J Phys Chem A, 2006 Nov 9, Volume 110, p.12249-58, (2006)
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps.,
, Chemistry, 2006 Mar 20, Volume 12, p.2854-65, (2006)
On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates.,
, J Am Chem Soc, 2006 May 24, Volume 128, p.6581-8, (2006)
Theoretical study of the Hoogsteen-Watson-Crick junctions in DNA.,
, Biophys J, 2006 Feb 1, Volume 90, p.1000-8, (2006)
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)
SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors.,
, J Med Chem, 2005 Nov 17, Volume 48, p.7103-12, (2005)
Structure, recognition properties, and flexibility of the DNA.RNA hybrid.,
, J Am Chem Soc, 2005 Apr 6, Volume 127, p.4910-20, (2005)
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)
Use of bioinformatics tools for the annotation of disease-associated mutations in animal models.,
, Proteins, 2005 Dec 1, Volume 61, p.878-87, (2005)
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)
Cystinuria-specific rBAT(R365W) mutation reveals two translocation pathways in the amino acid transporter rBAT-b0,+AT.,
, Biochem J, 2004 Feb 1, Volume 377, p.665-74, (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)