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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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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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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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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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2003. Continuum solvation models: Dissecting the free energy of solvation. Physical Chemistry Chemical Physics. 5(18):3827-3836. 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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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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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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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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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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2014. Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies. Biochimica Biophysica Acta – Proteins Proteinomics. 1844
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2006. Benzoderivatives of nucleic acid bases as modified DNA building blocks. The journal of physical chemistry.A. 110(2):510-518. Abstract
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2006. Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. The journal of physical chemistry.A. 110(44):12249-12258. 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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1997. Role of tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase. Journal of computer-aided molecular design. 11(2):153-162. Abstract
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1996. Tautomerism of xanthine and alloxanthine: a model for substrate recognition by xanthine oxidase. Journal of computer-aided molecular design. 10(6):535-544. 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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2002. Prediction of conformational free energy differences of solutes in solution: An MC-MST study. Molecular Simulation. 28(1-2):153-171. 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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2001. Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins. Proteins. 45(4):428-437. Abstract