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- 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
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2007. Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645. Photochemical & Photobiological Sciences. 6(9):964-975. Abstract
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2011. The role of the environment in electronic energy transfer: a molecular modeling perspective. Physical Chemistry Chemical Physics. 13(24):11538-11550. Abstract
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2005. SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors. Journal of medicinal chemistry. 48(23):7103-7112. Abstract
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2004. Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. Journal of medicinal chemistry. 47(18):4471-4482. Abstract
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2008. Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society. 130(5):1688-1693. Abstract
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2008. Nitric oxide reactivity with globins as investigated through computer simulation. Methods in enzymology. 437:477-498. Abstract
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2009. Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease. Journal of medicinal chemistry. 52(9):2724-2732. Abstract
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2004. Synthesis, biological evaluation and molecular modelling of diversely functionalized heterocyclic derivatives as inhibitors of acetylcholinesterase/butyrylcholinesterase and modulators of Ca2+ channels and nicotinic receptors. Bioorganic & medicinal chemistry. 12(9):2199-2218. Abstract
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2005. Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations. Nucleic acids research. 33(19):6214-6224. Abstract
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2011. Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni. Biochemistry. 50(19):3946-3956. Abstract
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1999. Fractional description of free energies of solvation. Journal of computer-aided molecular design. 13(2):139-152. Abstract
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2003. Continuum solvation models: Dissecting the free energy of solvation. Physical Chemistry Chemical Physics. 5(18):3827-3836. Abstract
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1989. Structure-activity relationships of H2-receptor histamine antagonists based on quantum chemical methods. Progress in clinical and biological research. 291:373-376.
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1987. On the mechanism of histamine H2 receptor activation. Molecular pharmacology. 32(4):557-563. Abstract
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1998. On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules. Journal of Molecular Biology. 279(5):1123-1136. Abstract
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2013. Evolution of a multicomponent system: Computational and mechanistic studies on the chemo and stereoselectivity of a divergent process. Chemistry - A European Journal. 19:13355-13361.
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2014. Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies. European Journal of Medicinal Chemistry. 81
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2008. New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties. Bioorganic & medicinal chemistry. 16(16):7759-7769. Abstract
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2009. Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis. The Journal of biological chemistry. 284(21):14457-14468. Abstract
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2013. Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches. Journal of Physical Chemistry B. 117:5950-5962.
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2009. On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling". Accounts of Chemical Research. 42(4):489-492. Abstract
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2009. Measurement of Electron-Electron Interactions and Correlations Using Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy. Journal of Physical Chemistry A. 113(44):12122-12133. Abstract
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2010. Boron-Based Dipolar Multicomponent Reactions: Simple Generation of Substituted Aziridines, Oxazolidines and Pyrrolidines. Chemistry (Weinheim an der Bergstrasse, Germany). Abstract
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2015. Limits and potentials of quantum chemical methods in modelling photosynthetic antennae. Phys. Chem. Chem. Phys.. :-. Abstract
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2014. The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description. ChemPhysChem. 15:3194–3204. Abstract