User login
Recent blog posts
- Group Seminar and Journal Club 2017 - NEW!
- Group Seminar and Journal Club 2016 - NEW!
- Group Seminars and Journal Clubs - 2016
- Installing PyMol from MacPorts
- How to calculate ROC curves
- MIPGen
- Small Molecule Dihedrals Parametrization
- Gaussian 09 and Antechamber12
- Organic solvent boxes
- Parametrize new ligands for AMBER and CHARMM
]
.
2015. New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode. European Journal of Medicinal Chemistry. 96:318-329. Abstract
.
2002. Theoretical study of alkyl-pi and aryl-pi interactions. Reconciling theory and experiment. The Journal of organic chemistry. 67(20):7057-7065. Abstract
.
2015. The complex of hypericin with β-lactoglobulin has antimicrobial activity with potential applications in dairy industry. Journal of Dairy Science. 98:89-94. Abstract
.
2010. Synthesis, characterization and DFT calculations of new ethynyl-bridged C-60 derivatives. Tetrahedron. 66(23):4230-4242. Abstract
.
2003. The structure and dynamics of DNA in the gas phase. Journal of the American Chemical Society. 125(26):8007-8014. Abstract
.
2006. G-quadruplexes can maintain their structure in the gas phase. Journal of the American Chemical Society. 128(11):3608-3619. Abstract
.
2005. Nature of minor-groove binders-DNA complexes in the gas phase. Journal of the American Chemical Society. 127(33):11690-11698. Abstract
.
2002. A theoretical investigation on the effect of remote amino groups in hydrogen bonding of nucleic acids. Biopolymers. 61(1):52-60. Abstract
.
1993. QSAR and conformational analysis of the antiinflammatory agent amfenac and analogues. Journal of computer-aided molecular design. 7(2):183-198. Abstract
.
2003. QSAR study of dual cyclooxygenase and 5-lipoxygenase inhibitors 2,6-di-tert-butylphenol derivatives. Bioorganic & medicinal chemistry. 11(19):4207-4216. Abstract
.
2014. rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids.. PLoS computational biology. 10(4):e1003571-e1003571. Abstract
.
2014. Polythiazole linkers as functional rigid connectors: A new RGD cyclopeptide with enhanced integrin selectivity. Chemical Science. 5
.
2007. Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. II. The through-bond contribution. Journal of Physical Chemistry B. 111(4):853-863. Abstract
.
2002. Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. Journal of computer-aided molecular design. 16(8-9):569-583. Abstract
.
2010. Fpocket: Online Tools for Protein Ensemble Pocket Detection and Tracking. Nucleic acids research. Abstract
.
2010. Understanding and predicting druggability. A high-throughput method for detection of drug binding sites. Journal of medicinal chemistry. 53:5858-5867. Abstract
.
2010. Large-Scale Comparison of Four Binding Site Detection Algorithms. Journal of Chemical Information and Modeling.
.
2011. Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design. Journal of the American Chemical Society. Abstract
.
2011. MDpocket : Open Source Cavity Detection and Characterization on Molecular Dynamics Trajectories. Bioinformatics (Oxford, England). Abstract
.
2012. Expanding the Target Space : Druggability Assessments. 44:302-318.
.
2007. How solvent controls electronic energy transfer and light harvesting. Journal of Physical Chemistry B. 111(25):6978-6982. Abstract
.
2009. Binding site detection and druggability index from first principles. Journal of medicinal chemistry. 52(8):2363-2371. Abstract
.
2012. Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.. Proteins. 80(1):269-80. Abstract
.
2007. Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues. Molecular cancer therapeutics. 6(4):1198-1211. Abstract