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2008. A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion. Biochemistry. 47(37):9793-9802. Abstract
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2000. Misincorporation of 2'-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations. Nucleic acids research. 28(24):4873-4883. Abstract
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2000. Mixed QM/MM molecular electrostatic potentials. Journal of computer-aided molecular design. 14(4):329-339. 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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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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2003. Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation. The Journal of organic chemistry. 68(12):4663-4673. Abstract
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1995. Molecular dynamics study of the binding of elsamicin A to DNA. European journal of biochemistry / FEBS. 230(2):555-566. Abstract
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1994. Molecular mechanics in biology: from structure to function, taking account of solvation. Annual Review of Biophysics and Biomolecular Structure. 23:847-863.
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2010. Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar. Journal of computer-aided molecular design. 24(12):1035-1051. Abstract
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2004. Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease. Current pharmaceutical design. 10(25):3131-3140. Abstract
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2002. Molecular modelling of the differential interaction between several non-steroidal anti-inflammatory drugs and human prostaglandin endoperoxide H synthase-2 (h-PGHS-2). Journal of molecular graphics & modelling. 20(4):329-343. Abstract
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2012. Molecular simulation methods in drug discovery: a prospective outlook. J. Comput.-Aided Mol. Des.. 26(1)
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2012. Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
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2012. Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
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2005. MST continuum study of the hydration free energies of monovalent ionic species. Journal of Physical Chemistry B. 109(8):3565-3574. Abstract
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2004. MST study of group contributions for alkane derivatives: effect of the charge normalization. Chemical Physics Letters. 384(4-6):299-305. Abstract
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2012. A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules. Journal of Chemical Theory and Computation. 8(5):1808-1819.
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2012. A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules. J. Chem. Theory Comput.. 8
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2006. Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry (Weinheim an der Bergstrasse, Germany). 12(10):2854-2865. Abstract
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2005. Nature of minor-groove binders-DNA complexes in the gas phase. Journal of the American Chemical Society. 127(33):11690-11698. Abstract
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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
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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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2000. New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease. Journal of medicinal chemistry. 43(24):4657-4666. 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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2012. A novel approach for deriving force field torsion angle parameters accounting for conformation-dependent solvation effects. J. Chem. Theory Comput.. 8:3242.