Publications
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2017. Multi-scale simulations of biological systems using the OPEP coarse-grained model.. Biochem Biophys Res Commun.
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2014. Multiscale Simulations Give Insight into the Hydrogen In and Out Pathways of [NiFe]-Hydrogenases from Aquifex aeolicus and Desulfovibrio fructosovorans. J. Phys. Chem. B. 118:13800–13811.
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2016. Multiscale simulation of molecular processes in cellular environments. Philosophical Transactions of the Royal Society A-mathematical Physical and Engineering Sciences. 374
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2022. Multiscale Computational Study of the Conformation of the Full-Length Intrinsically Disordered Protein MeCP2.. J Chem Inf Model. 62(4):958-970.
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2011. A Multiscale Approach to Characterize the Early Aggregation Steps of the Amyloid-Forming Peptide GNNQQNY from the Yeast Prion Sup-35. Plos Comput. Biol.. 7:e1002051.
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2019. Multiscale Aggregation of the Amyloid Aβ16–22 Peptide: From Disordered Coagulation and Lateral Branching to Amorphous Prefibrils. The Journal of Physical Chemistry Letters. 10:1594-1599.
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2008. Multiple-step virtual screening using VSM-G: Overview and validation of fast geometrical matching enrichment. J. Mol. Model.. 14:393–401.
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2010. Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain.. Proc. Natl. Acad. Sci. U.s.a.. 107:14122–14127.
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1993. Multiple attack in the porcine pancreatic alpha-amylase hydrolysis of amylose and amylopectine. Arch. Biochem. Biophys.. 306:29–38.
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1992. Multiple attack in the mechanism of endoglucanase action. Bioorg. Chem.. 18:1141–1163.
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2017. Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch.. J Chem Phys. 147(15):152715.
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2016. MP2 and DFT studies of beta-D-neocarrabiose and beta-D-neocarrabiose monohydrate. Comput. Theor. Chem.. 1091:24–30.
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2013. Moving through the gate in ATP-activated P2X receptors. Trends Biochem. Sci.. 38:20–29.
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2021. Moving pictures: Reassessing docking experiments with a dynamic view of protein interfaces.. Proteins.
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2014. Motions and mechanics: investigating conformational transitions in multi-domain proteins with coarse-grain simulations. Mol. Simul.. 40:229–236.
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1984. Most probable distribution at enzyme depolymerization of polysaccharides. Biopolymers. 23:859–876.
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2007. Monomer adds to preformed structured oligomers of A beta-peptides by a two-stage dock-lock mechanism. Proc. Natl. Acad. Sci. U.s.a.. 104:111–116.
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2015. Molecular structure of the NQTrp inhibitor with the Alzheimer A beta 1-28 monomer. Eur. J. Med. Chem.. 91:43–50.
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2019. A molecular perspective on mitochondrial membrane fusion: from the key players to oligomerization and tethering of mitofusin. The Journal of membrane biology. 252:293–306.
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1996. Molecular modelling study of the netropsin complexation with a nucleic acid triple helix. J. Biomol. Struct. Dyn.. 14:293–302.
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2019. Molecular modelling as the spark for active learning approaches for interdisciplinary biology teaching. Interface focus. 9:20180065.
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2004. Molecular Modeling and Simulations of AOT−Water Reverse Micelles in Isooctane:  Structural and Dynamic Properties. J. Phys. Chem. B. 108:19458–19466.
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2006. Molecular modeling and simulation of water near model micelles: diffusion, rotational relaxation and structure at the hydration interface. J. Phys. Chem. B. 110:11504–10.
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2008. Molecular modeling and simulation of conjugated polymer oligomers: ground and excited state chain dynamics of PPV in the gas phase. J. Phys. Chem. B. 112:4983–93.
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1999. A molecular model for RecA-promoted strand exchange via parallel triple-stranded helices. Biophys. J.. 77:1562–76.